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    Structural, spectroscopic, and electronic properties of cubic G0-Rb2KTiOF5 oxyfluoride / V. V. Atuchin [et al.] // J. Phys. Chem. C. - 2013. - Vol. 117, Is. 14. - P. 7269-7278, DOI 10.1021/jp401391y. - Cited References: 80. - This study was supported by SB RAS (Grant 28.13), the National Natural Science Foundation of China under Grants 11174297 and 91022036, and the National Basic Research Project of China (Nos. 2010CB630701 and 2011CB922204). . - ISSN 1932-7447
   Перевод заглавия: Структурные, спектроскопические и электронные свойства кубического оксифторида G0-Rb2KTiOF5.

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary
Рубрики:
RAY PHOTOELECTRON-SPECTROSCOPY
   SURFACE CHEMICAL-STABILITY
   EFFECTIVE IONIC-RADII
   PHASE-TRANSITIONS
   CRYSTAL-GROWTH
   HEAT-CAPACITY
   CORE LEVELS
   RB2KTIOF5
   FLUORIDES
   OXIDES
Аннотация: The G0-Rb2KTiOF5 single crystals with dimensions up to nearly a centimeter in size have been prepared by slow solidification method. The elpasolite-related crystal structure of G0-Rb2KTiOF5 has been refined by Rietveld method at T = 298 K (space group Fm (3) over barm, Z = 4, a = 8.880(1) angstrom, V = 700.16(2) angstrom(3); R-B = 2.66%). The wide optical transparency range of 0.25-9 mu m and forbidden band gap of E-g = 3.87 eV have been obtained for the G0-Rb2KTiOF5 crystal. Dominating photoluminescence bands at 3.36 and 2.33 eV are related to free and self-trapped excitons, respectively. The electronic structure of G0-Rb2KTiOF5 has been evaluated by X-ray photoelectron spectroscopy and calculated with the first-principles methods. A good agreement between theoretical and experimental results has been achieved. Chemical bonding effects have been discussed for all metal ions using binding energy difference parameters and a wide comparison with related oxides and fluorides. The competition between O2- and F- ions for metal valence electrons has been found.

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Держатели документа:
Russian Acad Sci, Lab Opt Mat & Struct, Inst Semicond Phys, Novosibirsk 630090, Russia
Russian Acad Sci, Inst Geol & Mineral, Lab Crystal Growth, Siberian Branch, Novosibirsk 630090, Russia
Russian Acad Sci, Inst Semicond Phys, Lab Phys Bases Integrated Microelect, Siberian Branch, Novosibirsk 630090, Russia
Chinese Acad Sci, Tech Inst Phys & Chem, Key Lab Funct Crystals & Laser Technol, BCCRD, Beijing 100190, Peoples R China
Russian Acad Sci, Siberian Branch, Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia
Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

Доп.точки доступа:
Atuchin, V. V.; Isaenko, L. I.; Kesler, V. G.; Kang, L.; Lin, Z. S.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Yelisseyev, A. P.; Zhurkov, S. A.
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    Vasiliev, A. D.
    Ciprofloxacinium malonate dihydrate: preparation, crystal structure, thermal stability / A. D. Vasiliev, N. N. Golovnev // J. Sib. Fed. Univ. Chem. - 2013. - Vol. 6, Is. 2. - P. 107-113 ; Журн. СФУ. Сер. "Химия"
   Перевод заглавия: Малонат дигидрат ципрофлоксацина: приготовление, кристаллическая структура, тепловая стабильность
Аннотация: Ciprofloxacinium malonate dihydrate (I) , C 17 H 19 FN 3 O 3 ∙C 3 H 3 O 4 ∙H 2 O, (C 17 H 18 FN 3 O 3 – ciprofloxacin, CfH; C 3 H 4 O 4 − malonic acid) has been crystallized from the mutual solution of malonic acid and ciprofloxacin in ambient conditions. It has improved aqueous solubility against the ciprofloxacin. The colourless crystals have been investigated using X-ray single crystal and powder techniques, and characterized by differential scanning calorimetry and thermogravimetry. The obtained compound can be considered as a salt with ciprofloxacinium in the role of a cation and malonate as an anion. The compound is crystallized in the triclinic lattice with a = 7.283(2), b = 10.090(3), c = 15.104(5)Å, α = 102.711(4), β = 103.328(4), γ = 94.261(4)°, Z = 2, V = 1044.5(6)Å , S.G. P 1 . The crystal structure determination reveals the importance of inter-and intramolecular interactions in the crystal formation. Thermal behavior and solubility of I provided complementary evidences of salt formation.

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Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Васильев, Александр Дмитриевич

}
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Golovnev, N. N.
Enrofloxacinium citrate monohydrate: Preparation, crystal structure, thermal stability and IR-characterization / N. N. Golovnev, A. D. Vasiliev, S. D. Kirik // J. Mol. Struct. - 2012. - Vol. 1021. - P. 112-117, DOI 10.1016/j.molstruc.2012.04.059. - Cited References: 22. - The authors are grateful to the Ministry of Education and Science (Government Contracts # 02.740.11.0629) for the financial support of the investigation. . - ISSN 0022-2860

РУБ Chemistry, Physical
Рубрики:
COCRYSTAL
   ANTIBACTERIAL
   BEHAVIOR
   STATE
   ACID
Кл.слова (ненормированные):
Enrofloxacin -- Citric acid -- Crystal structure -- IR spectra -- Thermal analysis
Аннотация: Enrofloxacinium citrate monohydrate (I), C19H 23FN3O3+В·C6H7O7- В·H2O, [C19H22FN3O3 - enrofloxacin, EnrH] has been crystallized from the mutual solution of citric acid and enrofloxacin in ambient conditions. The colorless crystals have been investigated using X-ray single crystal and powder techniques, and characterized by differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The obtained compound can be considered as a salt with enrofloxacinium in the role of a cation and citrate as an anion. The ions ratio equals to 1:1. The compound crystallizes in the triclinic lattice with a = 9.0489(8) A, b = 9.6531(8) A, c = 14.913(1) A, ? = 98.813(1)В°, ? = 92.029(1)В°, ? = 91.013(1)В°, Z = 2, V = 1286.1(2) A3, S.G. P1?. The crystal structure determination reveals the importance of inter- and intramolecular interactions in the crystal formation. The EnrH2+andH3Cit- molecular ions are packed in alternating layers with water molecules inserted into the citrate layers. A citrate ion in the layer is linked via H-bondings with two adjacent ones and three water molecules. Enrofloxacinium cations are packaged by means of a benched mode and every cation is linked by three intermolecular thymus type H-bondings with nitrogens of adjacent cations and by two links with the oxygen of the citrate ions. The infrared spectra gave the evidence of H-bonding formation in the obtained salt. The ?-stacking interactions are observed between the aromatic cycles of the adjacent cations which are located in an antiparallel style in a layer. В© 2012 Elsevier B.V. All rights reserved.

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Держатели документа:
Siberian Federal University, Svobodny Ave. 79, Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics SB RAS, Krasnoyarsk 660036, Russian Federation
Institute of Chemistry and Chemical Technology SB RAS, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Vasiliev, A. D.; Васильев, Александр Дмитриевич; Kirik, S. D.; Головнёв, Николай Николаевич
}
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Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2·2Н2О and the complexes M(HTBA)2(H2O)2 (M = Ni, Co, Fe) / N. N. Golovnev [et al.] // Polyhedron. - 2014. - Vol. 70. - P. 71-76, DOI 10.1016/j.poly.2013.12.021. - Cited References: 32 . - ISSN 0277-5387

РУБ Chemistry, Inorganic & Nuclear + Crystallography
Рубрики:
2-THIOBARBITURIC ACID
   THIOBARBITURIC ACID
   COLLECTION
   POLYMERS
Кл.слова (ненормированные):
2-Thiobarbiturate complexes -- 3D elements -- IR spectra -- Structure -- Synthesis -- Thermal stability
Аннотация: Four new compounds, the discrete complex [Ni(H2O) 6](HTBA)2 .2H2O (1) and the polymers Ni(H2O)2(HTBA-O,S)2 (2), Co(H 2O)2(HTBA-O,S)2 (3) and Fe(H2O) 2(HTBA-O,S)2 (4) (H2TBA = 2-thiobarbituric acid, C4H4N2O2S), have been synthesized and structurally characterized. The structure of 1 has been solved by X-ray single-crystal diffraction analysis. The Ni(H2O) 6 2+ cation has an almost ideal octahedral geometry, and there is no coordination of Ni(II) by HTBA- in 1. Complexes 2-4 have been characterized by powder XRD, TG-DSC and FT-IR. In the isostructural polymers 2-4, the metals are six-coordinated, and the octahedrons are connected by μ2-O,S bridging ligands. Each of the M(II) ions is surrounded by two water molecules, two O-coordinated HTBA- ions and two S-coordinated HTBA- ions, with all pairs being in trans-positions. Hydrogen bonding and π-π interactions play an important role for the construction of the supramolecular 3D structures of 2-4. The formation of the complexes has been evidenced by infrared spectroscopy. The thermal decomposition of 2-4 under oxidative conditions has been divided into three major stages: dehydration, oxidative degradation of the organic moiety and transformation of the inorganic residue. © 2013 Elsevier Ltd. All rights reserved.

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Держатели документа:
Siberian Fed Univ, Dept Chem, Krasnoyarsk 660041, Russia
SB RAS, LV Kirensky Phys Inst, Lab Crystal Phys, Krasnoyarsk 660036, Russia
SB RAS, Inst Chem & Chem Technol, Lab Catalyt Convers Small Mol, Krasnoyarsk 660036, Russia
SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia
Tomsk State Univ, Tomsk 634050, Russia

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Vereshchagin, S. N.; Atuchin, V. V.; Sidorenko, M. Y.; Dmitrushkov, M. S.
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Quantum-chemical calculations on the stability and mobility of vacancies in graphene / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2012. - Vol. 86, Is. 7. - P. 1088-1090, DOI 10.1134/S0036024412070126. - Cited References: 18 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TRANSITION
   POINTS
   METALS
   LAYERS
Кл.слова (ненормированные):
graphene -- defects -- quantum-chemical simulation -- deformations
Аннотация: Thermodynamic stabilities of mono- and bivacancies in graphene for deformed and nondeformed lattices are estimated by means of quantum-chemical calculations. Monovacancy hopping constants are evaluated in dependence on the applied uniaxial deformations.

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Публикация на русском языке Квантово-химический расчет стабильности и подвижности вакансий в графене [Текст] / А. М. Кузубов [и др.] // Журн. физ. химии : Наука, 2012. - Т. 86 № 7. - С. 1204-1206

Держатели документа:
[Kuzubov, A. A.
Anan'eva, Yu E.
Fedorov, A. S.
Tomilin, F. N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Tomilin, F. N.
Krasnov, P. O.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Anan'eva, Y. E.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич; Krasnov, P. O.; Краснов, Павел Олегович
}
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Thermodynamic stability and electron structure of polymeric sandwich complexes of porphyrins with different metals / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2012. - Vol. 86, Is. 10. - P. 1567-1569, DOI 10.1134/S0036024412100159. - Cited References: 14 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
INITIO MOLECULAR-DYNAMICS
TRANSITION
Кл.слова (ненормированные):
porphyrins -- sandwich complexes -- electron structure -- thermodynamic stability
Аннотация: The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shielded conformers are preferable in the case of SrP, BaP, and ScP complexes, while retarded conformers are most advantageous for YP and ZrP complexes. Based on the results from calculating the electron structure of the investigated compounds, we find that SrP and BaP are semiconductors and ScP, YP, and ZrP are electrical conductors.

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Публикация на русском языке Термодинамическая устойчивость и электронная структура полимерных “сэндвичевых” комплексов порфиринов с различными металлами [Текст] / А. А. Кузубов [и др.] // Журн. физ. химии. - 2012. - Т. 86 № 10. - С. 1669-1672

Держатели документа:
[Kuzubov, A. A.
Krasnov, P. O.
Ignatova, N. Yu.
Fedorov, A. S.
Tomilin, F. N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Kuzubov, A. A.
Krasnov, P. O.
Tomilin, F. N.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Krasnov, P. O.
Fedorov, A. S.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Krasnov, P. O.; Краснов, Павел Олегович; Ignatova, N. Y.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич
}
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    Kirik, S. D.
    Monitoring MCM-41 synthesis by X-ray mesostructure analysis / S. D. Kirik, V. A. Parfenov, S. M. Zharkov // Micropor. Mesopor. Mater. - 2014. - Vol. 195. - P. 21-30, DOI 10.1016/j.micromeso.2014.04.012. - Cited References: 70. - The investigation was made with financial support of the Program of Presidium RAS (Project 24.37), RF State contracts No 02.740.11.0629, RFBR Grants: 11-03-00610a and 11-03-12161-ofi, RSF 14-13-000025. . - ISSN 1387-1811. - ISSN 1873-3093
   Перевод заглавия: Контроль синтеза МСМ-41 с помощью рентгеновского мезоструктурного анализа

РУБ Chemistry, Applied + Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary
Рубрики:
ORDERED MESOPOROUS MATERIALS
   ORDERED MESOPOROUS MATERIALS
   IN-SITU
   POWDER DIFFRACTION
   SILICA/SURFACTANT COMPOSITES
   ELECTRON-MICROSCOPY
   MOLECULAR-SIEVES
   STABLE MCM-41
   SILICA
   ADSORPTION
Кл.слова (ненормированные):
Hydrothermal stability -- MCM-41 -- Mesostructure -- TEM -- X-ray diffraction
Аннотация: The electron density maps calculated from X-ray diffraction patterns of the mesoporous silica material MCM-41 present averaged mesostructure images which in contrast to transmission electron microscopy (TEM) images are exceptionally repeating and represent the whole sample. It was shown that the averaged mesostructure parameters such as a unit cell parameter, a pore diameter, a wall width, a pore shape estimated from the X-ray powder diffraction data in combination with the continuous electron density function approach allow monitoring continuous set of the silica framework states at different stages of the material synthesis. The mentioned technique supplemented by N 2-adsorption measurements and transmission electron microscopy was applied for consideration of the MCM-41 hydrothermal stability. Attention has been given to the variations of the synthesis conditions affecting the hydrothermal stability, in particular the maintaining the basicity of the synthesis solution as well the substitution of the synthesis solution with water or a salt solution at hydrothermal treatment. The averaged pore shape was observed to be changed from cylindrical to hexagonal-prismatic form. The observed wall thickness was in the range from 0.75 to 1.25 nm. The competition of silica polycondensation and surface hydrolysis was shown to be responsible for the variety of framework geometry and hydrothermal stability. It has been established that the pore diameter increases generally due to the osmotic pressure of water. If the pores acquire the average prismatic hexagonal shape, the sample has low hydrothermal stability. Under the conditions favorable for the polycondensation the pores have averaged cylindrical shape and material demonstrates higher hydrothermal stability. Cooperative mechanism of mesostructure destruction under hydrothermal conditions was observed using TEM data and was discussed in connection with irregular polycondensation. © 2014 Elsevier Inc. All rights reserved.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Inst Chem & Chem Technol SB RAS, Krasnoyarsk 660036, Russia
Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Parfenov, V. A.; Zharkov, S. M.; Жарков, Сергей Михайлович
}
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    The 5-(isopropylidene)-2-thiobarbituric acid: Preparation, crystal structure, thermal stability and IR-characterization / N. N. Golovnev [et al.] // J. Mol. Struct. - 2014. - Vol. 1068. - P. 216-221, DOI 10.1016/j.molstruc.2014.04.024. - Cited References: 30. - V.V.A. is grateful to the Ministry of Education and Science of Russian Federation for the financial support of the investigation. . - ISSN 0022-2860. - ISSN 1872-8014
   Перевод заглавия: 5-(изопропилиден)-2-тиобарбитуровая кислота: Синтез, кристаллическая структура, термическая стабильность и ИК характеризация

РУБ Chemistry, Physical
Рубрики:
2-THIOBARBITURIC ACID
COMPLEXES
DERIVATIVES
Кл.слова (ненормированные):
5-(Isopropylidene)-2-thiobarbituric acid -- Synthesis -- Thiobarbituric acid -- X-ray diffraction -- Infrared spectroscopy -- Thermography
Аннотация: 5-(Isopropylidene)-2-thiobarbituric acid (1), C7H8N2O2S, has been crystallized by reacting 2-thiobarbituric acid with excessing acetone for 5–6 days under ambient conditions. The pale yellow crystals have been investigated using X-ray single crystal and powder techniques and characterized by differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The compound crystallizes in the monoclinic system with a = 8.8268(19) Å, b = 12.044(3) Å, c = 8.0998(19) Å, β = 105.388(6)°, Z = 4, V = 830.2(3) Å3, space group P21/c. The geometric parameters of the heterocycle of the molecule 1 are similar to those found previously for the molecule of thionedicarbonyl tautomer in polymorphic modifications of 2-thiobarbituric acid. Infrared spectroscopy also evidences the thionedicarbonyl structure of the 1 heterocyclic ring. Intermolecular NH⋯O hydrogen bonds join the molecules in the chains along b axis. The 1 compound is thermally stable up to 230.0 °С and melts with decomposition at 261.4 °C. The results of mass spectrometric analysis are consistent with the structural parameters found by X-ray diffraction methods.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Krasnoyarsk Sci Ctr SD RAS, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Novosibirsk State Univ, Lab Semicond & Dielect Mat, Novosibirsk 630090, Russia

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Tarasova, L. S.; Atuchin, V. V.; Vladimirova, N. I.
}
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Electric and magnetic field-assisted orientational transitions in the ensembles of domains in a nematic liquid crystal on the polymer surface / A. M. Parshin [et al.] // Int. J. Mol. Sci. - 2014. - Vol. 15, Is. 10. - P. 17838-17851, DOI 10.3390/ijms151017838. - Cited References: 21. - This work was partially supported by the Russian Foundation for Basic Research (project No. 12-03-00816), and by the Siberian Branch of the Russian Academy of Sciences (SB RAS) through Grants Nos. 30, 24.29, 24.32, and by SB RAS through a Taiwan-SB-RAS joint project. . - ISSN 1422-0067

РУБ Chemistry, Multidisciplinary
Рубрики:
FRANK CONSTANTS
   INTERFACE
   ALIGNMENT
   DISCLINATIONS
   STABILITY
   COATINGS
   DIRECTOR
Кл.слова (ненормированные):
liquid crystal -- polycarbonate -- domain structure -- electric field -- magnetic field
Аннотация: Using electro- and magneto-optical techniques, we investigated orientational transitions in the ensembles of domains in a nematic liquid crystal on the polycarbonate film surface under the conditions of competing surface forces that favor radial and uniform planar alignment of nematic molecules. Having analyzed field dependences of the intensity of light passed through a sample, we established the threshold character of the orientational effects, plotted the calculated intensity versus magnetic coherence length, and compared the latter with the equilibrium length that characterizes the balance of forces on the polymer surface.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk Sci Ctr, Siberian Branch, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Dept Energy, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Parshin, A. M.; Паршин, Александр Михайлович; Gunyakov, V. A.; Гуняков, Владимир Алексеевич; Zyryanov, V. Ya.; Зырянов, Виктор Яковлевич; Shabanov, V. F.; Шабанов, Василий Филиппович; Russian Foundation for Basic Research [12-03-00816]; Siberian Branch of the Russian Academy of Sciences (SB RAS) [30, 24.29, 24.32]; SB RAS through a Taiwan-SB-RAS joint project
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10.

First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures / K. D. Litasov [et al.] // Russ. Geol. Geophys. - 2015. - Vol. 56, Is. 1-2. - P. 164-171, DOI 10.1016/j.rgg.2015.01.010. - Cited References:50. - The study was supported by the Russian Science Foundation (grant no. 14-17-00601) and a grant for young scientists from the President of the Russian Federation (MD-500.2013.5) under a project of the Ministry of Education and Science (no. 14.B25.31.0032). The work of S.G. Ovchinnikov and Z.I. Popov was also supported by the Leading Science School program (no. NSh-2886.2014.2). . - ISSN 1068. - ISSN 1878-030X. -

РУБ Geosciences, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   Fe-C SYSTEM
   AB-INITIO
   OF-STATE
   CARBON
   MANTLE
Кл.слова (ненормированные):
iron carbide -- Earth's core -- first-principles calculations -- density -- bulk -- modulus -- magnetic moment
Аннотация: Recent experimental studies have demonstrated that Fe3C is more stable than Fe7C3 under PT-conditions of the Earth's core. Theoretical calculations at 0 K, in turn, show the possible stability of Fe2C at the core pressures. Therefore, a theoretical modeling of iron carbides at <=500 GPa is carried out. Energetically stable phases and the pressures of magnetic transitions at 0 K are determined. The parameters of magnetic transitions for Fe7C3 and Fe3C are consistent with those determined in the previous papers. The phase transition from Pnnm to Pnma in Fe2C at 28 GPa is estimated. At > 100 GPa, Fe2C loses its magnetic moment. Assuming carbon to be the only light element in the system, the first-principles calculations yield 2.7-2.9 and 2.0-2.2 wt.% C at the boundary of the inner core at 5000 and 7000 K, respectively.

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Публикация на русском языке Первопринципные расчеты уравнений состояния и относительной стабильности карбидов железа при давлениях ядра земли [Текст] / К. Д. Литасов [и др.] // Геол. и геофиз. - Новосибирск : Изд-во СО РАН, 2015. - Т. 56 № 1-2. - С. 214-223

Держатели документа:
Russian Acad Sci, Siberian Branch, VS Sobolev Inst Geol & Mineral, Novosibirsk 630090, Russia
Russian Acad Sci, Siberian Branch, LV Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Litasov, K. D.; Popov, Z. I.; Попов, Захар Иванович; Gavryushkin, P. N.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Fedorov, A. S.; Федоров, Александр Семенович; Russian Science Foundation [14-17-00601]; Russian Federation under Ministry of Education and Science [MD-500.2013.5, 14.B25.31.0032]; Leading Science School program [NSh-2886.2014.2]
}
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11.

In-situ studies of crude oil stability and direct visualization of asphaltenes aggregation processes via some spectroscopy techniques / E. V. Morozov [et al.] // Abstr. Pap. Am. Chem. Soc. - 2014. - Vol. 248. - P. 531-ENFL. - Cited References:0 . - ISSN 0065-7727

РУБ Chemistry, Multidisciplinary

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Доп.точки доступа:
Morozov, E. V.; Морозов, Евгений Владимирович; Trukhan, S. N.; Трухан С. Н.; Larichev, Y. V.; Subramani, V.; Gabrienko, A. A.; Kazarian, S. G.; Martyanov, O. N.; National Meeting of the American-Chemical-Society (ACS)(San Francisco, CA)(248 ; Aug. 10-14, 2014)
}
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12.

Semenov, A. P.
Stability of the C-C covalent bonds in fullerenes in the solid body-vapor structure during the thermodynamic action by a quasi-pulsed electron beam / A. P. Semenov, I. A. Semenova, G. N. Churilov // Tech. Phys. - 2015. - Vol. 60, Is. 4. - P. 610-613, DOI 10.1134/S1063784215040258. - Cited References:12. - This work was supported by the Russian Foundation for Basic Research (project no. 12-08-98000-r_sibir'_a) and the program of basic research of the Siberian Branch, Russian Academy of Sciences (project no. II.9.3.1). . - ISSN 1063. - ISSN 1090-6525. -

РУБ Physics, Applied
Рубрики:
FILMS
Аннотация: The explosive evaporation of a fullerene mixture in a vacuum of ∼10−2 Pa during the contraction of a 1-kW hollow electron beam into a spot on a substrate in a time of 0.1–1 s is considered. A comparative analysis of the Raman spectra and the absorption electron spectra of a starting fullerene mixture powder and the vapor condensates shows that the evaporation of C60 and C70 fullerenes proceeds without breaking C–C covalent bonds.

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Публикация на русском языке Семенов А. П. Устойчивость C-C-ковалентных связей фуллеренов в структуре твердое тело-пар при термодинамическом воздействии квазиимпульсным электронным пучком [Текст] / А. П. Семенов, И. А. Семенова, Г. Н. Чурилов // Журн. техн. физ. - 2015. - Т. 85 Вып. 4. - С. 134-137

Держатели документа:
Russian Acad Sci, Inst Phys Mat Sci, Siberian Branch, Ulan Ude 670047, Russia.
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Semenova, I. A.; Churilov, G. N.; Чурилов, Григорий Николаевич; Russian Foundation for Basic Research [12-08-98000-r_sibir'_a]; program of basic research of the Siberian Branch, Russian Academy of Sciences [II.9.3.1]
}
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13.

Unbiased crystal structure prediction of NiSi under high pressure / P. N. Gavryushkin [et al.] // J. Appl. Crystallogr. - 2015. - Vol. 48, No. 3. - P. 906-908, DOI 10.1107/S1600576715005488. - Cited References:29. - We thank the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources. The research was financially supported by the Russian Science Foundation (grant No. 14-17-00601) and performed under the program of the Ministry of Education and Science of Russia (project No. 14.B25.31.0032). The work of ZIP is supported by the Leading Science School program (No. NS-2886.2014.2). . - ISSN 0021. - ISSN 1600-5767. -

РУБ Crystallography
Рубрики:
AUGMENTED-WAVE METHOD
   PHASE-TRANSITIONS
   STABILITY
   EQUATIONS
   STATE
Кл.слова (ненормированные):
Earth's core -- pressure -- ab initio calculations -- FeSi -- NiSi -- CoSi -- MnSi -- isomorphism
Аннотация: On the basis of an unbiased structure prediction, it is shown that the stable form of NiSi under pressures of 100 and 200 GPa is the Pmmn structure. Furthermore, a new stable phase has been discovered: the deformed tetragonal CsCl-type structure with a = 2.174 Å and c = 2.69 Å at 400 GPa. Specifically, the sequence of high-pressure phase transitions is the following: the Pmmn structure below 213 GPa, the tetragonal CsCl type in the range 213–522 GPa, and cubic CsCl higher than 522 GPa. As the CsCl-type structure is considered as the model structure of the FeSi compound at the conditions of the Earth's core, this result implies restrictions on the Fe–Ni isomorphic miscibility in FeSi.

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Держатели документа:
Russian Acad Sci, VS Sobolev Inst Geol & Mineral, Siberian Branch, Moscow 117901, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
Univ Auckland, Dept Comp Sci, Auckland 1, New Zealand

Доп.точки доступа:
Gavryushkin, P. N.; Popov, Z. I.; Попов, Захар Иванович; Litasov, K. D.; Gavryushkin, A.
}
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14.

Effect of stoichiometry of Fe and Co on the temperature stability of the magnetic anisotropy in Pr-Dy-Fe-Co-B alloys / E. N. Kablov [et al.] // Phys. Solid State. - 2015. - Vol. 57, Is. 7. - P. 1362-1365, DOI 10.1134/S1063783415070161. - Cited References:14 . - ISSN 1063. - ISSN 1090-6460. -

РУБ Physics, Condensed Matter
Рубрики:
R2FE14B
FIELDS
Аннотация: An increase in the cobalt concentration in Pr-Dy-Fe-Co-B alloys leads to the substitution of Co atoms for Fe atoms in the atomic positions, which are the nearest neighbors with the rare-earth metal atoms, and to the formation of a significant number of boron-rich phases. At the highest (limiting) cobalt concentrations, boron can be substituted for the transition metals. As a result, the exchange interaction between magnetic sublattices of the rare-earth and transition metals is weakened. In turn, this leads to a decrease in the contribution from the rare-earth ions to the magnetic anisotropy, the temperature stability of which increases.

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Публикация на русском языке Влияние стехиометрии Fe и Со на температурную стабильность магнитной анизотропии в сплавах Pr-Dy-Fe-Co-B [Текст] / Е. Н. Каблов [и др.] // Физ. тверд. тела : Физико-технический институт им. А. Ф. Иоффе РАН, 2015. - Т. 57 Вып. 7. - С. 1339-1342

Держатели документа:
All Russia Sci Res Inst Aviat Mat, Moscow 105005, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Oblast, Russia.

Доп.точки доступа:
Kablov, E. N.; Ospennikova, O. G.; Bayukov, O. A.; Баюков, Олег Артемьевич; Pletnev, O. N.; Плетнев, Олег Николаевич; Rezchikova, I. I.; Valeev, R. A.; Korolev, D. V.; Kunitsyna, E. I.; Piskorskii, V. P.; Morgunov, R. B.
}
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15.

    Structural phase transitions and photoluminescence properties of Eu3+ doped Ca(2-x)BaxLaNbO6 phosphors / J. Zhu [et al.] // Dalton Trans. - 2015. - Vol. 44, Is. 42. - P. 18536-18543, DOI 10.1039/c5dt03430b. - Cited References: 27. - The present work was supported by the National Natural Science Foundation of China (Grant No. 51272027, 51472028 and 51272242), Natural Science Foundations of Beijing (2132050), the Program for New Century Excellent Talents in the University of the Ministry of Education of China (NCET-12-0950), Beijing Nova Program (Z131103000413047), Beijing Youth Excellent Talent Program (YETP0635), and the Funds of the State Key Laboratory of New Ceramics and Fine Processing, Tsinghua University (KF201306) . - ISSN 1477-9226
   Перевод заглавия: Структурные фазовые переходы и фотолюминесцентные свойства люминофоров Ca(2-x)BaxLaNbO6 допированных Eu3+

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
Double-perovskite
   Luminescence properties
   Thermal-stability
   Crystal-chemistry
   Red phosphors
   White LEDs
   Symmetry
   Band
   Ta
   Ln
Аннотация: Crystal structures of the series of double perovskites Ca(2-x)BaxLaNbO6:Eu3+ phosphors have been examined by powder X-ray diffraction and Rietveld refinements. Ca2LaNbO6 has a monoclinic (P21/n) and Ba2LaNbO6 has a monoclinic (C2/m) structure. The structural phases of Ca(2-x)BaxLaNbO6:Eu3+ samples are divided into three sections depending on different Ca/Ba ratios: (1) monoclinic phase (P21/n) as Ca2LaNbO6 in the range of x = 0-0.1, (2) mixed phases containing Ca2LaNbO6 and Ba2LaNbO6 between 0.15 and 1.2, and (3) monoclinic phase (C2/m) as Ba2LaNbO6 for x = 1.4-2. Eu3+ ions act as the structural probes to study the structural phase transitions, and the evolution of the photoluminescence properties and thermal stability behaviours has been also comparatively investigated depending on different structural symmetries from Ca2LaNbO6 to Ba2LaNbO6 phase. The strong red emission from 5D0-7F2 peaking at 618 nm can be found in Ca2LaNbO6:Eu3+ phosphors, which is attributed to the low crystal field effect of the activator ions located in the highly distorted [Lao8] polyhedra sites. The composition-optimized phosphors can find applications in white light emitting diodes (LEDs).

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Держатели документа:
School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing, China
School of Materials Sciences and Technology, China University of Geosciences, Beijing, China
Laboratory of Crystal Physics, Kirensky Institute of Physics, SB RAS, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, Russian Federation

Доп.точки доступа:
Zhu, J.; Xia, Zhiguo; Zhang, Y.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Liu, Q.
}
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16.

Wüstite stability in the presence of a CO2-fluid and a carbonate-silicate melt: Implications for the graphite/diamond formation and generation of Fe-rich mantle metasomatic agents / Y. V. Bataleva [et al.] // Lithos. - 2016. - Vol. 244. - P. 20-29, DOI 10.1016/j.lithos.2015.12.001. - Cited References: 68. - This work was supported by the Russian Science Foundation under grant no. 14-27-00054. The authors thank A. Moskalev for his assistance in the work preparation, A. Khokhryakov for useful suggestions throughout the study, and S. Ovchinnikov for his assistance in implementation of Mössbauer spectroscopy measurements. The authors thank editor M. Scambelluri, and two anonymous reviewers for their useful comments, which helped to profoundly improve the manuscript. . - ISSN 0024-4937

РУБ Geochemistry & Geophysics + Mineralogy
Рубрики:
EARTHS LOWER MANTLE
   FERRIC IRON CONTENT
   DIAMOND FORMATION
   MINERAL INCLUSIONS
   NATURAL DIAMOND
   OXIDATION-STATE
   DEEP MANTLECRUST
   LITHOSPHERIC MANTLE
   OXYGEN FUGACITY
   OCEANIC-CRUST
Кл.слова (ненормированные):
Wustite -- CO2-fluid -- Carbonate-silicate melt -- Decarbonation -- Graphite formation -- HPHT experiment
Аннотация: Experimental simulation of the interaction of wüstite with a CO2-rich fluid and a carbonate-silicate melt was performed using a multianvil high-pressure split-sphere apparatus in the FeO-MgO-CaO-SiO2-Al2O3-CO2 system at a pressure of 6.3GPa and temperatures in the range of 1150°C-1650°C and with run time of 20h. At relatively low temperatures, decarbonation reactions occur in the system to form iron-rich garnet (Alm75Prp17Grs8), magnesiowüstite (Mg#≤0.13), and CO2-rich fluid. Under these conditions, magnesiowüstite was found to be capable of partial reducing CO2 to C0 that leads to the formation of Fe3+-bearing magnesiowüstite, crystallization of magnetite and metastable graphite, and initial growth of diamond seeds. At T≥1450°C, an iron-rich carbonate-silicate melt (FeO~56wt.%, SiO2~12wt.%) forms in the system. Interaction between (Fe,Mg)O, SiO2, fluid and melt leads to oxidation of magnesiowüstite and crystallization of fayalite-magnetite spinel solid solution (1450°C) as well as to complete dissolution of magnesiowüstite in the carbonate-silicate melt (1550°C-1650°C). In the presence of both carbonate-silicate melt and CO2-rich fluid, dissolution (oxidation) of diamond and metastable graphite was found to occur. The study results demonstrate that under pressures of the lithospheric mantle in the presence of a CO2-rich fluid, wüstite/magnesiowüstite is stable only at relatively low temperatures when it is in the absolute excess relative to CO2-rich fluid. In this case, the redox reactions, which produce metastable graphite and diamond with concomitant partial oxidation of wüstite to magnetite, occur. Wüstite is unstable under high concentrations of a CO2-rich fluid as well as in the presence of a carbonate-silicate melt: it is either completely oxidized or dissolves in the melt or fluid phase, leading to the formation of Fe2+- and Fe3+-enriched carbonate-silicate melts, which are potential metasomatic agents in the lithospheric mantle. © 2015 Elsevier B.V.

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Держатели документа:
Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Koptyug ave 3, Novosibirsk, Russian Federation
Novosibirsk State University, Pirogova str 2, Novosibirsk, Russian Federation
Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Bataleva, Yu. V.; Palyanov, Y .N.; Sokol, A. G.; Borzdov, Y. M.; Bayukov, O. A.; Баюков, Олег Артемьевич
}
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17.

In situ spectroscopic study of water intercalation into talc: New features of 10 Å phase formation / S. V. Rashchenko [et al.] // Am. Miner. - 2016. - Vol. 100, Is. 1-2. - P. 431-436, DOI 10.2138/am-2016-5356. - Cited References:32. - This research was supported by Russian Foundation for Basic Research [grants 13-05-00185 and 14-05-00616]. A partial support from Russian Ministry of Education and Science [grant 14.B25.31.0032] and Russian Science Foundation [grant 14-13-00834] is acknowledged. We also acknowledge Mark D. Welch and an anonymous reviewer for a helpful revision of the manuscript. . - ISSN 0003-004X. - ISSN 1945-3027

РУБ Geochemistry & Geophysics + Mineralogy
Рубрики:
SYSTEM MgO-SiO2-H2O
   SUBDUCTION ZONES
   10-ANGSTROM PHASE
   HIGH-PRESSURES
   H2O CONTENT
   HP-HT
   MANTLE
   STABILITY
   TEMPERATURES
   GPA
Кл.слова (ненормированные):
10 angstrom phase -- talc -- water transport -- subduction
Аннотация: The synthesis of 10 angstrom phase via the reaction of talc plus water at 8 GPa and 500 degrees C was studied by in situ Raman spectroscopy using a diamond-anvil cell. The initial fast (2 h) incorporation of interlayer H2O molecules into the talc structure is traced by gradual growth of new OH stretching bands at 3592 and 3621 cm(-1) and the shift of several framework bands. Further monitoring at HP-HT conditions over 7 h reveals gradual weakening of the 3592 cm(-1) band, which can probably be related to the onset of the formation of "long-run" 10 angstrom phase through the appearance of silanol groups following the model proposed by Pawley et al. (2010), influencing the interlayer hydrogen bonding.

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Держатели документа:
Russian Acad Sci, Siberian Branch, Sobolev Inst Geol & Mineral, 3 Koptyug Ave, Novosibirsk 630090, Russia.
Novosibirsk State Univ, 2 Pirogov St, Novosibirsk 630090, Russia.
Russian Acad Sci, Siberian Branch, Inst Solid State Chem & Mechanochem, 18 Kutateladze St, Novosibirsk 630128, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Rashchenko, Sergey V.; Likhacheva, A. Y.; Goryainov, S. V.; Krylov, A. S.; Крылов, Александр Сергеевич; Litasov, Konstantin D.; Russian Foundation for Basic Research [13-05-00185, 14-05-00616]; Russian Ministry of Education and Science [14.B25.31.0032]; Russian Science Foundation [14-13-00834]
}
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18.

Stability of the superconducting dx2-y2 phase in high-Tc superconductors with respect to the intersite coulomb repulsion of holes at oxygen / V. V. Val'kov [et al.] // JETP Letters. - 2016. - Vol. 103, Is. 6. - P. 385-389, DOI 10.1134/S0021364016060114. - Cited References:28. - This work was supported by the Russian Foundation for Basic Research, project nos. 16-02-00073 and 16-02-00304. The work of D.D.M. and M.M.K. was supported by the Dynasty Foundation and the work of M.M.K. was also supported by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project no. SP-1361.2015.1). . - ISSN 0021-3640. - ISSN 1090-6487

РУБ Physics, Multidisciplinary
Рубрики:
Hubbard-model
Spin polaron
Density
Аннотация: It has been shown that, because of the two-orbital character of the subsystem of holes located at oxygen sites and the spatial separation of this subsystem from that of spins at copper ions, the superconducting phase in high-Tc superconductors is stable with respect to the strong Coulomb repulsion of holes located at nearestneighbor oxygen sites if the order parameter has the dx2−y2 symmetry. This effect is due to the symmetry characteristics of the Coulomb potential, owing to which the equation determining the Cooper pairing in the dx2−y2 channel does not include this potential.

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Публикация на русском языке Устойчивость сверхпроводящей dx2-y2-фазы ВТСП относительно межузельного кулоновского отталкивания кислородных дырок [Текст] / В. В. Вальков [и др.] // Письма в ЖЭТФ : Наука, 2016. - Т. 103 Вып. 5-6. - С. 433-437

Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Vereshchagin Inst High Pressure Phys, Moscow 142190, Russia.

Доп.точки доступа:
Val'kov, V. V.; Вальков, Валерий Владимирович; Dzebisashvili, D. M.; Дзебисашвили, Дмитрий Михайлович; Korovushkin, M. M.; Коровушкин, Максим Михайлович; Barabanov, A. F.; Russian Foundation for Basic Research [16-02-00073, 16-02-00304]; Dynasty Foundation; Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools [SP-1361.2015.1]
}
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19.

    Ca6La4(SiO4)2(PO4)4O2:Eu2+: a novel apatite green-emitting phosphor for near-ultraviolet excited w-LEDs / Y. F. Xia [et al.] // J. Mater. Chem. C. - 2016. - Vol. 4, Is. 21. - P. 4675-4683, DOI 10.1039/c6tc01418f. - Cited References:37. - This study was sponsored by the National Natural Science Foundation of China (Grant No. 51472223), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-12-0951) and the Fundamental Research Funds for the Central Universities (Grant No. 2652015020 and Grant No. 2652015008). . - ISSN 2050-7526. - ISSN 2050-7534
   Перевод заглавия: Ca6La4(SiO4)2(PO4)4O2:Eu2+: Новый зеленый люминофор со структурой апатита для белых люминесцентных ламп (w-LED), облучающихся ультрафиолетом

РУБ Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
SOLID-SOLUTION PHOSPHORS
   PULSED-LASER DEPOSITION
   HIGH THERMAL-STABILITY
   WHITE-LIGHT
   LUMINESCENCE PROPERTIES
   ENERGY-TRANSFER
   SINGLE-PHASE
   CRYSTAL-STRUCTURE
   RED LUMINESCENCE
   EPITAXIAL-GROWTH
Аннотация: A novel apatite phosphor Ca6La4(SiO4)2(PO4)4O2:Eu2+ was prepared by conventional high-temperature solid-state reaction. Phase purity was examined by XRD and XPS analysis. The crystal structure information, such as space group, cell parameters and atomic coordinates, were refined by the Rietveld method, revealing that Eu2+ occupied the sites of Ca2+ ions. Moreover, low-temperature experiments, including low-temperature PL spectra and low-temperature decay curve, were used to prove the existence of two luminescence centers in Ca6La4(SiO4)2(PO4)4O2:Eu2+. With the increase in doping concentration of Eu2+, the emission wavelength shows a red shift from 498 nm to 510 nm, which is mainly caused by the increase in crystal-field splitting by Eu2+. The optimized concentration of Eu2+ was confirmed to be 0.01, the Rc was calculated to be 20.09 Å and the energy transfer between Eu2+ was demonstrated to be by exchange interaction. Moreover, good thermal stability has been proved by a temperature-dependence experiment; it shows that the phosphor can maintain 55% of emitting intensity at 150 °C compared to that at room temperature. Finally, the Ca6La4(SiO4)2(PO4)4O2:Eu2+ phosphor was fabricated with commercial red (CaAlSiN3:Eu2+) and blue (BAM:Eu2+) phosphor coating on a n-UV chip. This proves that this green phosphor has the potential to be used in a w-LED lamp.

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Держатели документа:
China Univ Geosci, Beijing Key Lab Mat Utilizat Nonmetall Minerals &, Sch Mat Sci & Technol, Natl Lab Mineral Mat, Beijing 100083, Peoples R China.
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.

Доп.точки доступа:
Xia, Y. F.; Liu, Y. G.; Huang, Z. H.; Fang, M. H.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Mei, L. F.
}
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20.

Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability / A. S. Fedorov [et al.] // Phys. Rev. Lett. - 2011. - Vol. 107, Is. 17. - Ст. 175506, DOI 10.1103/PhysRevLett.107.175506. - Cited References: 29. - S. I, P. V. A, and A. S. F gratefully acknowledge generous hospitality during their visits to Krasnoyarsk (S. I) and Fukui Institute for Fundamental Chemistry in Kyoto and Nagoya University (P. V. A and A. S. F) under support of the joint JSPS-RFBR travel grant 09-02-92107. This work was partially supported by National Science Council (grants NSC96-2113-M009-022-MY3 and NSC96-2113-M009-011-MY3) and Ministry of Education of Taiwan (MOE-ATU project), as well as by the JAEA Research fellowship (P. V. A). We thank the Institute of Computer Modeling (Siberian Division of RAS) and the Joint Supercomputer Center RAS for opportunity to use cluster computers for performing all calculations. . - ISSN 0031-9007

РУБ Physics, Multidisciplinary
Рубрики:
CHEMICAL MOLECULAR-DYNAMICS
   C-60
   BUCKMINSTERFULLERENE
   MECHANISM
   ROAD
Кл.слова (ненормированные):
Carbon Nanostructures -- Kinetic factors -- Kinetic stability -- Thermal vibration -- Carbon nanotubes -- Fullerenes -- Isomers -- Kinetics
Аннотация: A methodology to evaluate the kinetic stability of carbon nanostructures is presented based on the assumption of the independent and random nature of thermal vibrations. The kinetic stability is directly correlated to the cleavage probability for the weakest bond of a given nanostructure. The application of the presented method to fullerenes and carbon nanotubes yields clear correlation to their experimentally observed relative isomer abundances. The general and simple formulation of the method ensures its applicability to other nanostructures for which formation is controlled by kinetic factors.

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Держатели документа:
[Fedorov, A. S.
Fedorov, D. A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Avramov, P. V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Avramov, P. V.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Nishimura, Y.
Irle, S.] Inst Adv Res, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[Nishimura, Y.
Irle, S.] Dept Chem, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[Witek, Henryk A.] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan
[Witek, Henryk A.] Natl Chiao Tung Univ, Inst Mol Sci, Hsinchu 30010, Taiwan
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, av. Svobodny 79, Krasnoyarsk, 660041, Russian Federation
Advanced Science Research Center, Japan Atomic Energy Agency, 2-4 Shirakata Shirane, Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan
Institute for Advanced Research, Department of Chemistry, Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan
Department of Applied Chemistry, Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Nishimura, Y.; Irle, S.; Witek, H. A.
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