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    A hybrid approach for predicting the distribution of vibro-acoustic energy in complex built-up structures / D. N. Maksimov, G. Tanner // J. Acoust. Soc. Am. - 2011. - Vol. 130, Is. 3. - P1337-1347, DOI 10.1121/1.3621321. - Cited Reference Count: 31. - European CommunityEuropean Commission [PIAP-GA-2008-230597]; EPSRCUK Research & Innovation (UKRI)Engineering & Physical Sciences Research Council (EPSRC) [EP/F069189/1] Funding Source: UKRI; Engineering and Physical Sciences Research CouncilUK Research & Innovation (UKRI)Engineering & Physical Sciences Research Council (EPSRC) [EP/F069189/1] Funding Source: researchfish, We thank David Chappell and Niels Sondergaard for stimulating discussions and reading the manuscript. Fruitful discussions with Brian Mace, Frank Vogel, and Cathleen Seidel are acknowledged. We have received financial support through the European Community's Seventh Framework Programme (FP7/2007-2013) under Grant No. PIAP-GA-2008-230597. . - ISSN 0001-4966. - ISSN 1520-8524
Рубрики:
Acoustics
    Audiology & Speech-Language Pathology
Аннотация: Finding the distribution of vibro-acoustic energy in complex built-up structures in the mid-to-high frequency regime is a difficult task. In particular, structures with large variation of local wavelengths and/or characteristic scales pose a challenge referred to as the mid-frequency problem. Standard numerical methods such as the finite element method (FEM) scale with the local wavelength and quickly become too large even for modern computer architectures. High frequency techniques, such as statistical energy analysis (SEA), often miss important information such as dominant resonance behavior due to stiff or small scale parts of the structure. Hybrid methods circumvent this problem by coupling FEM/BEM and SEA models in a given built-up structure. In the approach adopted here, the whole system is split into a number of subsystems that are treated by either FEM or SEA depending on the local wavelength. Subsystems with relative long wavelengths are modeled using FEM. Making a diffuse field assumption for the wave fields in the short wave length components, the coupling between subsystems can be reduced to a weighted random field correlation function. The approach presented results in an SEA-like set of linear equations that can be solved for the mean energies in the short wavelength subsystems. (C) 2011 Acoustical Society of America. [DOI: 10.1121/1.3621321]

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Держатели документа:
Univ Nottingham, Sch Math Sci, Nottingham NG7 2RD, England

Доп.точки доступа:
Maksimov, Dmitrii N.; Tanner, Gregor
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    A novel single-phase white light emitting phosphor Ca9La(PO4)5(SiO4)F2:Dy3+: Synthesis, crystal structure and luminescence properties / H. Liu [et al.] // RSC Adv. - 2016. - Vol. 6, Is. 29. - P. 24577-24583, DOI 10.1039/c5ra23348h. - Cited References: 33. - We gratefully acknowledge the financial support by the National Natural Science Foundations of China (Grant no. 41172053), the Fundamental Research Funds for the Central Universities (Grant no. 2652013043), and Science and Technology Innovation Fund of the China University of Geosciences (Beijing). . - ISSN 2046-2069
   Перевод заглавия: Новый однофазный люминофор Ca9La(PO4)5(SiO4)F2:Dy3+, излучающий белый свет: синтез, кристаллическая структура и люминесцентные свойства

РУБ Chemistry, Multidisciplinary
Рубрики:
Energy-transfer
   Diodes
   LEDs
   Emission
   Ions
   Excitation
   Ce3+
   Eu2+
   Ln
Аннотация: A novel single-phase white light emitting phosphor Ca9La(PO4)5(SiO4)F2:Dy3+ was prepared through traditional high-temperature solid state technology. The crystal structures of Ca9La(PO4)5(SiO4)F2 with or without Dy3+ ions were refined by the Rietveld method. The diffuse reflection spectra, excitation spectra, emission spectra, and decay times were characterized to investigate the photoluminescence properties for application in white light-emitting diodes. The results showed that the Ca9La(PO4)5(SiO4)F2:Dy3+ phosphor could efficiently assimilate n-UV light and emit blue (∼485 nm) and yellow light (∼580 nm), originating from the f-f transitions of Dy3+. The critical Dy3+ quenching concentration (QC) was determined to be about 15 mol%, and the corresponding QC mechanism was verified to be the dipole-dipole interaction. Additionally, the emission colors of all samples were located close to the ideal white light region, and the optimal chromaticity coordinates and correlated color temperature (CCT) were determined to be (x = 0.338, y = 0.336) and 5262 K. All the above results indicate that the as-prepared Ca9La(PO4)5(SiO4)F2:Dy3+ phosphor could serve as a promising candidate for white-light n-UV-LEDs. © The Royal Society of Chemistry 2016.

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Держатели документа:
Beijing Key Laboratory of Materials Utilization of Nonmetallic Minerals and Solid Wastes, National Laboratory of Mineral Materials, School of Materials Science and Technology, China University of Geosciences, Beijing, China
Laboratory of Crystal Physics, Institute of Physics, SB RAS, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, Russian Federation

Доп.точки доступа:
Liu, H.; Liao, L.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Guo, Q.; Zhang, Y.; Mei, L.
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Ab-initio investigation of hydrogen absorption by magnesium nanoparticles [Text] / A. S. Fedorov, G. N1. Churilov [et al.] // Carbon Nanomaterials in Clean-Energy Hydrogen Systems : Proceedings of the NATO Advanced Research Workshop on Using Carbon Nanomaterials in Clean-Energy Hydrogen Systems Sudak, Crimea, Ukraine 22–28 September 2007 / red. Baranowski, B.; Zaginaichenko, S.; Schur, D.; Skorokhod, V.; Veziroglu, A. : Springer, 2008. - P603-610. - (SNATO Science for Peace and Security Series Subseries: NATO Science for Peace and Security Series C: Environmental Security), DOI 10.1007/978-1-4020-8898-8_75 . - ISBN 1874-6519

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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Churilov, G. N.; Чурилов, Григорий Николаевич; Kuzubov, A.A.; Serjantova, M.V.; "Carbon Nanomaterials in Clean-Energy Hydrogen Systems", national conference(2008 ; Sep. ; 22-28 ; Sudak, Crimea)
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Analysis of the electrical and optical properties of VBO3 single crystals and Fe1-xVxBO3 solid solutions on the basis of a many-electron model of energy band structure / N. B. Ivanova [et al.] // Phys. Solid State. - 2004. - Vol. 46, Is. 8. - P. 1462-1468, DOI 10.1134/1.1788779. - Cited References: 32. - One of the authors (M.M.A.) would like to thank the Deutsche Forschungsgemeinschaft (SFB608) for financial support. This study was supported by the Russian Foundation for Basic Research (project no. 03-02-16286), the program "Integration" (project no. B0017), and the program of the Division of Physical Sciences of the Russian Academy of Sciences "Strongly Correlated Electrons" . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
MAGNETIC-PROPERTIES
   CALCITE STRUCTURE
   PHASE-TRANSITION
   FERRIC BORATE
   HIGH-PRESSURE
   FEBO3
   FE1-XCRXBO3
   FERROMAGNET
   MOSSBAUER
   SPECTRA
Аннотация: A many-electron model of the energy band structure of VBO3 and of Fe1 - xVxBO3 solid solutions is proposed with strong electron correlations taken into account. Experimental optical absorption spectra and data on the resistivity are discussed in the framework of the suggested model. Variation in the magnetic and electronic properties of VBO3 and Fe1 - xVxBO3 under high pressure is predicted. For VBO3, a Mott-Hubbard (insulator-metal) transition is expected in the high-pressure phase. In Fe1 - xVxBO3 solid solutions, a nontrivial variation in the properties is predicted, leading to the appearance of a different magnetic state. (C) 2004 MAIK "Nauka / Interperiodica".

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Публикация на русском языке Анализ электрических и оптических свойств монокристаллов VBO[3] и твердых растворов Fe[1-x]V[x]BO[3] на основе многоэлектронной модели из зонной структуры [Текст] / Н. Б. Иванова [и др.] // Физ. тверд. тела. - 2004. - Т. 46 Вып. 8. - С. 1422-1427

Держатели документа:
Krasnoyarsk State Tech Univ, Krasnoyarsk 660074, Russia
Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Univ Cologne, Inst Phys 2, D-50937 Cologne, Germany
ИФ СО РАН
Krasnoyarsk State Tech. University, Krasnoyarsk, 660074, Russian Federation
II. Physikalisches Institut, Universitat zu Koln, Koln, 50937, Germany

Доп.точки доступа:
Ivanova, N. B.; Иванова, Наталья Борисовна; Kazak, N. V.; Казак, Наталья Валерьевна; Markov, V. V.; Марков, Владимир Витальевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Rudenko, V. V.; Руденко, Валерий Васильевич; Abd-Elmeguid, M. M.
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    Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method / D. G. Fedorov [et al.] // Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P. 169-175, DOI 10.1016/j.cplett.2009.06.072. - Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers). - Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency . - JUL 28. - ISSN 0009-2614
Рубрики:
DENSITY-FUNCTIONAL THEORY
   GEOMETRY OPTIMIZATIONS
   SEMICONDUCTOR NANOWIRES
   SILICON NANOWIRES
   METHOD FMO
   ENERGY
   SURFACES
   RECONSTRUCTION
   CHEMISTRY
   PROTEINS
Кл.слова (ненормированные):
Energy gradients -- Fragment molecular orbital methods -- Future applications -- Geometry optimization -- Numerical criteria -- Silicon Nanowires -- Molecular modeling -- Molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.

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Держатели документа:
Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark
Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

Доп.точки доступа:
Fedorov, D.G.; Kitaura, K.; Avramov, P. V.; Аврамов, Павел Вениаминович; Jensen, J.H.
}
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Anisotropic thermal expansion and electronic transitions in the Co3BO5 ludwigite / N. Kazak, A. Arauzo, J. Bartolome [et al.] // Dalton Trans. - 2022. - Vol. 51, Is. 16. - P6345-6357, DOI 10.1039/d2dt00270a. - Cited References: 57. - We are grateful to the Russian Foundation for Basic Research (project no. 20-02-00559 and 21-52-12033) for supporting this paper. This work was performed within the framework of the budget project no. 0287-2021-0013 for the Institute of Chemistry and Chemical Technology SB RAS. We acknowledge the financial support from the Spanish Ministry of Economy, Industry and Competitiviness (MINECO), (Grant No. MAT2017-83468-R) and from the regional Government of Aragón (E12-20R RASMIA project) . - ISSN 1477-9226
Кл.слова (ненормированные):
Activation energy -- Anisotropy -- Cobalt compounds -- Crystal structure -- Electric conductivity -- Electronic properties -- Magnetic moments -- Magnetic susceptibility -- Negative thermal expansion
Аннотация: The investigations of the crystal structure, magnetic and electronic properties of Co3BO5 at high temperatures were carried out using powder X-ray diffraction, magnetic susceptibility, electrical resistivity, and thermopower measurements. The orthorhombic symmetry (Sp.gr. Pbam) was observed at 300 K and no evidence of structural phase transitions was found up to 1000 K. The compound shows a strong anisotropy of the thermal expansion. A large negative thermal expansion along the a-axis is observed over a wide temperature range (T = 300–600 K) with αa = −35 M K−1 at T = 500 K with simultaneous expansion along the b- and c-axes with αb = 70 M K−1 and αc = 110 M K−1, respectively. The mechanisms of thermal expansion are explored by structural analysis. The activation energy of the conductivity decreases significantly above 700 K. Electronic transport was found to be a dominant conduction mechanism in the entire temperature range. The correlations between the thermal expansion, electrical resistivity, and effective magnetic moment were revealed and attributed to the evolution of the spin state of Co3+ ions towards the spin crossover and gradual charge-ordering transition.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC-Universidad de Zaragoza and Departamento de Fisica de la Materia Condensada, Zaragoza, 50009, Spain
Servicio de Medidas Fisicas, Universidad de Zaragoza, Zaragoza, 50009, Spain
Research and Development Department, Kemerovo State University, Kemerovo, 650000, Russian Federation
Institute of Chemistry and Chemical Technology, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Kazak, N. V.; Казак, Наталья Валерьевна; Arauzo, A.; Bartolome, J.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Dudnikov, V. A.; Дудников, Вячеслав Анатольевич; Solovyov, L.; Borus, A.; Борус, Андрей Андреевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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Aplesnin, S. S.
Quantum Monte Carlo investigation of the 2D Heisenberg model with S=1/2 / S. S. Aplesnin // Phys. Solid State. - 1999. - Vol. 41, Is. 1. - P. 103-107, DOI 10.1134/1.1130737. - Cited References: 33 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
SQUARE-LATTICE
   GROUND-STATE
   SPIN-CORRELATIONS
   ANTIFERROMAGNET
   LA2CUO4
   EU2CUO4
   ENERGY
   ORDER
Аннотация: The two-dimensional (2D) Heisenberg model with anisotropic exchange (Delta=1-J(x)/J(z)) and S=1/2 is investigated by the quantum Monte Carlo method. The energy, susceptibility, specific heat, spin-spin correlation functions, and correlation radius are calculated. The sublattice magnetization (sigma) and the Neel temperature of the anisotropic antiferromagnet are logarithmic functions of the exchange anisotropy: 1/sigma + 1 + 0.13(1) ln(1/Delta). Crossover of the static magnetic structural factor as a function of temperature from power-law to exponential occurs for T(c)/J approximate to 0.4. The correlation radius can be approximated by 1/xi =2.05T(1.0(6))/exp(1.0(4)/ T). For La(2)CuO(4) the sublattice magnetization is calculated as sigma=0.45, the exchange is J=(1125=1305) K; for Er(2)CuO(4)J similar to 625 K and the exchange anisotropy Delta similar to 0.003. The temperature dependence of the static structural magnetic factor and the correlation radius above the Neel temperature in these compounds can be explained by the formation of topological excitations (spinons). (C) 1999 American Institute of Physics. [S1063-7834(99)02401-6].

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Держатели документа:
Russian Acad Sci, LV Kirenskii Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Аплеснин, Сергей Степанович
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Aplesnin, S. S.
Two-dimensional quantum spin liquid with S=1/2 spins interacting with acoustic phonons / S. S. Aplesnin // Phys. Lett. A. - 2004. - Vol. 333, Is. 5-6. - P. 446-449, DOI 10.1016/j.physleta.2004.10.064. - Cited References: 11 . - ISSN 0375-9601

РУБ Physics, Multidisciplinary
Рубрики:
ANTIFERROMAGNET
Кл.слова (ненормированные):
spin-phonon interactions -- spin-liquid -- spinon excitations -- Spin-liquid -- Spin-phonon interactions -- Spinon excitations -- ferromagnetic material -- acceleration -- acoustics -- article -- density -- energy -- liquid -- magnetic field -- mathematical analysis -- Monte Carlo method -- phonon -- quantum mechanics
Аннотация: The spin density of states of a two-dimensional antiferromagnet in magnetic field having spins-1/2 and interacting with acoustic phonons is investigated in the nonadiabatic approximation using the quantum Monte Carlo method. It is found the gap energy A in the single particle spin excitations spectrum closes at magnetic field Delta similar or equal to H-c, W-ph W-s, where W-ph and W-s are the bandwidths of phonon and spin excitations in antiferromagnet. (C) 2004 Elsevier B.V All rights reserved.

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Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
L.V. Kirenskii Institute of Physics, Siberian Br. Russ. Acad. of Sci., Krasnoyarsk 660036, Russia, Russian Federation

Доп.точки доступа:
Аплеснин, Сергей Степанович
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Aplesnin, S. S.
Two-particle spin-singlet excitations in coupled spin-1/2 antiferromagnetic alternating chains / S. S. Aplesnin // J. Phys.: Condens. Matter. - 2001. - Vol. 13, Is. 14. - P. 3403-3410, DOI 10.1088/0953-8984/13/14/313. - Cited References: 14 . - ISSN 0953-8984

РУБ Physics, Condensed Matter
Рубрики:
MAGNETIC-PROPERTIES
   LIGHT-SCATTERING
   CUGEO3
   S=1/2
Кл.слова (ненормированные):
Antiferromagnetic materials -- Approximation theory -- Chemical bonds -- Electron transport properties -- Monte Carlo methods -- Particles (particulate matter) -- Quantum theory -- Thermal effects -- Antiferromagnetic alternating chains -- Excitation spectrum -- Interchain exchange -- Mean-field approximation -- Quantum Monte Carlo method -- Singlet gaps -- Spin-singlet excitations -- Energy gap
Аннотация: The spectrum of the two-particle spin-singlet (DeltaS(z) = 0, +/-1) excitations of a weakly coupled antiferromagnetic spin-1/2 alternating (J(1) +/- delta) chain is calculated using a mean-field approximation for the interchain exchange (J(2)) by the quantum Monte Carlo method. The bandwidth change of these excitations, the mass gaps in the singlet-singlet excitation spectrum, the top boundaries of the bands and the velocities of these excitations are estimated as functions of the alternating bond delta. The temperatures at which the singlet gaps close are determined.

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Держатели документа:
Russian Acad Sci, LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
L V Kirenskii Institute of Physics, Siberian Br. Russian Acad. of Sci., Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Аплеснин, Сергей Степанович
}
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10.

    Atypical quantum confinement effect in silicon nanowires / P. B. Sorokin [et al.] // J. Phys. Chem. A. - 2008. - Vol. 112, Is. 40. - P9955-9964, DOI 10.1021/jp805069b. - Cited Reference Count: 25. - Гранты: This work was in part partially supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) as well as by Russian Fund of Basic Researches (grant 08-02-01096) (L.A.C.). P.V.A. acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute for Fundamental Chemistry. The geometry of all presented structures was visualized by ChemCraft software.SUP25/SUP L.A.C. acknowledges I. V. Stankevich for help and fruitful discussions. P.B.S. is grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for access to a cluster computer for quantum-chemical calculations. - Финансирующая организация: Japan Science and Technology Agency (JST); Russian Fund of Basic Researches [08-02-01096] . - OCT 9. - ISSN 1089-5639
Рубрики:
ELECTRONIC-STRUCTURE
   OPTICAL-PROPERTIES
   SI
   DENSITY
   WIRES
   EXCHANGE
   ATOMS
   DOTS
Кл.слова (ненормированные):
Electric wire -- Energy gap -- Gallium alloys -- Mathematical models -- Nanostructured materials -- Nanostructures -- Nanowires -- Quantum confinement -- Quantum electronics -- Semiconductor quantum dots -- Silicon -- Ami methods -- Band gaps -- Blue shifts -- Dinger equations -- Linear junctions -- Monotonic decreases -- Quantum confinement effects -- Quantum dots -- Semiempirical -- Silicon nanowires -- System sizes -- Theoretical models -- Nanocrystalline silicon -- nanowire -- quantum dot -- silicon -- article -- chemistry -- electron -- quantum theory -- Electrons -- Nanowires -- Quantum Dots -- Quantum Theory -- Silicon
Аннотация: The quantum confinement effect (QCE) of linear junctions of silicon icosahedral quantum dots (IQD) and pentagonal nanowires (PNW) was studied using DFT and semiempirical AM1 methods. The formation of complex IQD/PNW structures leads to the localization of the HOMO and LUMO on different parts of the system and to a pronounced blue shift of the band gap; the typical QCE with a monotonic decrease of the band gap upon the system size breaks down. A simple one-electron one-dimensional Schrodinger equation model is proposed for the description and explanation of the unconventional quantum confinement behavior of silicon IQD/PNW systems. On the basis of the theoretical models, the experimentally discovered deviations from the typical QCE for nanocrystalline silicon are explained.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
RAS, N M Emanuel Inst Biochem Phys, Moscow 119334, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

Доп.точки доступа:
Sorokin, P. B.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Avramov, P. V.; Chernozatonskii, L.A.; Fedorov, D.G.
}
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11.

Avramov, P. V.
Effects of strong electron correlations in X-ray and electron spectra of high-T-c superconductors / P. V. Avramov, S. G. Ovchinnikov // Phys. Solid State. - 2000. - Vol. 42, Is. 5. - P. 788-809, DOI 10.1134/1.1131293. - Cited References: 92 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
HIGH-TEMPERATURE SUPERCONDUCTORS
   COPPER-OXIDE SUPERCONDUCTORS
   MULTIPLE-SCATTERING ANALYSIS
   HIGH-ENERGY SPECTROSCOPY
   ABSORPTION-SPECTRA
   PHOTOELECTRON-SPECTRA
   EDGE STRUCTURE
   PHOTOEMISSION SPECTRA
   INCOMPLETE SHELL
   SINGLE-CRYSTAL
Аннотация: The current state of theoretical and experimental studies on the electronic structure of high-T-c superconductors is analyzed. The agreement between the theory and experimental spectroscopic data is shown to be rather poor in certain cases. The reason is that the X-ray and electronic spectra reveal strong electron correlations. At the same time, no realistic model has been developed up to now in which both one-electron and multielectron mechanisms of the formation of the spectra could be described in a unified way in compounds containing transition and rare-earth elements. In this paper, particular attention is paid to a sudden-perturbation model, by which it has been possible to describe or interpret some X-ray and electronic spectra, including both one-electron and multielectron effects. (C) 2000 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
}
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12.

Avramov, P. V.
Mechanisms of inelastic scattering of low-energy protons by C6H6, C-60, C6F12, and C60F48 molecules / P. V. Avramov, B. I. Yakobson, G. E. Scuseria // Phys. Solid State. - 2006. - Vol. 48, Is. 1. - P. 177-184, DOI 10.1134/S106378340601032X. - Cited References: 23 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
DYNAMICS SIMULATIONS
   FULLERENES
   COMPLEXES
   BUCKMINSTERFULLERENE
   HELIUM
   ATOMS
Аннотация: The mechanisms of inelastic scattering of low-energy protons with a kinetic energy of 2-7 eV by C6H6, C6F12, C-60, and C60F48 molecules are studied using the methods of quantum chemistry and nonempirical molecular dynamics. It is shown that, for the C6H6 + proton and C-60 + proton systems, starting from a distance of 6 angstrom from the carbon skeleton, the electronic charge transfer from the aromatic molecule to H+ occurs with a probability close to unity and transforms the H+ ion into a hydrogen atom and the neutral C6H6 and C-60 molecules into cation radicals. The mechanism of interaction of low-energy protons with C6F12 and C60F48 molecules has a substantially different character and can be considered qualitatively as the interaction between a neutral molecule and a point charge. The Coulomb perturbation of the system arising from the interaction of the noncompensated proton charge with the Mulliken charges of fluorine atoms results in an inversion of the energies of the electronic states localized, on the one hand, on the positively charged hydrogen ion and, on the other hand, on the C6F12 and C60F48 molecules. As a result, the neutral molecule + proton state becomes the ground state. In turn, this inversion makes the electronic charge transfer energetically unfavorable. Quantum-chemical and molecular-dynamics calculations on different levels of theory showed that, for fluorine derivatives of some aromatic structures (C6F12, C60F48), the barriers to proton penetration through carbon hexagons are two to four times lower than for the corresponding parent systems (C6H6, C-60). This effect is explained by the absence of active pi-electrons in the case of fluorinated molecules.

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Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Rice Univ, Ctr Biol & Environm Nanotechnol, Houston, TX 77005 USA
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Center for Biological and Environmental Nanotechnology, Rice University, Houston, TX 77005-1892, United States

Доп.точки доступа:
Yakobson, B. I.; Scuseria, G. E.; Аврамов, Павел Вениаминович
}
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13.

Band-gap unification of partially Si-substituted single-wall carbon nanotubes / P. V. Avramov [et al.] // Phys. Rev. B. - 2006. - Vol. 74, Is. 24. - Ст. 245417, DOI 10.1103/PhysRevB.74.245417. - Cited References: 72 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
SILICON-CARBIDE NANOTUBES
   DENSITY-FUNCTIONAL THEORY
   TOTAL-ENERGY CALCULATIONS
   WAVE BASIS-SET
   ELECTRONIC-STRUCTURE
   AB-INITIO
   NANORODS
   EXCITATIONS
   TRANSITION
   NANOWIRES
Аннотация: The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the local-density approximation (LDA) plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) single wall carbon nanotubes (SWCNT) results in a band gap minimum (0.27 eV) at similar to 25% of Si concentration. In the Si concentration region of 12-18 %, both types of nanotubes have less than 0.5 eV direct band gaps at the Gamma-Gamma point. The calculation of the chiral (8,2) SWSi0.15C0.85NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by similar to 0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent density functional theory (DFT) calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of the band gaps of all SWCNT species, the large values of Si3p parallel to r parallel to Si3s radial integrals and participation of Si3d states in chemical bonding in both valence and conductance bands.

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Japan Atom Energy Res Inst, Adv Sci Res Ctr, Takasaki Branch, Takasaki, Gumma 3701292, Japan
RAS, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
RAS, Inst Biochem Phys, Moscow 119991, Russia
AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
Kyoto Univ, Dept Energy Sci & Technol, Sakyo Ku, Kyoto 6068501, Japan
ИФ СО РАН
Takasaki-branch, Advanced Science Research Center, Japan Atomic Energy Agency, Takasaki, 370-1292, Japan
L.V. Kirensky Institute of Physics SB RAS, 660036 Krasnoyarsk, Russian Federation
Institute of Biochemical Physics of RAS, 119991 Moscow, Russian Federation
Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan
Department of Energy Science and Technology, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. G.; Maeda, Y.
}
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14.

Berman, G. P.
Structure and stability of the quasi-energy spectrum of 2 interacting quantum non-linear resonances / G. P. Berman, A. R. Kolovsky // Phys. Lett. A. - 1983. - Vol. 95, Is. 1. - P. 15-18, DOI 10.1016/0375-9601(83)90768-5. - Cited References: 5 . - ISSN 0375-9601

РУБ Physics, Multidisciplinary

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Доп.точки доступа:
Kolovsky, A. R.; Коловский, Андрей Радиевич; Берман, Геннадий Петрович
}
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15.

Biogenic ferrihydrite nanoparticles produced by Klebsiella oxytoca: Characterization, physicochemical properties and bovine serum albumin interactions / N. Cazacu, C. G. Chilom, S. Iftimie [et al.] // Nanomaterials. - 2022. - Vol. 12, Is. 2. - Ст. 249, DOI 10.3390/nano12020249. - Cited References: 59. - This research was funded by JINR Themes 02-1-1107-2011/2021, 04-5-1131-2017/2021 and 04-4-1133-2018/2023 and with the financial support of the RO-JINR Projects Nos. 366/11.05.2021 (items 7, 86, 97) and 365/11.05.2021 (items 8, 87 and 98). This work also benefited from the use of the SasView application, originally developed under NSF Award DMR-0520547. SasView also contains the code developed with funding from the EU Horizon 2020 program under the SINE2020 project Grant No 654000. The APC was funded by JINR Theme 02-1-1107-2011/2021, Project No. 366/11.05.2021, item 7. This study used the infrastructure of the Applied Genetics Resource Facility of MIPT (Suport Grant 075-15-2021-684) . - ISSN 2079-4991

РУБ Chemistry, Multidisciplinary + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
MAGNETIC-PROPERTIES
   REDUCTION
   MOSSBAUER
   FERRITIN
   DOCKING
   BINDING
Кл.слова (ненормированные):
biogenic ferrihydrite nanoparticles -- the binding mechanism -- energy transfer -- protein stability -- molecular docking
Аннотация: The synthesis of nanoparticles inside microorganisms is an economical alternative to chemical and physical methods of nanoparticle synthesis. In this study, ferrihydrite nanoparticles synthesized by Klebsiella oxytoca bacterium in special conditions were characterized by scanning electron microscopy (SEM), energy-dispersive X-ray analysis (EDS), small-angle X-ray (SAXS), UV-Vis spectroscopy, fluorescence, fluorescence resonance energy transfer (FRET), and molecular docking. The morphology and the structure of the particles were characterized by means of SEM and SAXS. The elemental content was determined by means of the EDS method. The absorption properties of the ferrihydrite nanoparticles were investigated by UV-Vis spectroscopy. The binding mechanism of the biogenic ferrihydrite nanoparticles to Bovine Serum Albumin (BSA) protein, studied by fluorescence, showed a static and weak process, combined with FRET. Protein denaturation by temperature and urea in the presence of the ferrihydrite nanoparticles demonstrated their influence on the unfolding process. The AutoDock Vina and UCSF Chimera programs were used to predict the optimal binding site of the ferrihydrite to BSA and to find the location of the hydrophobic cavities in the sub-domain IIA of the BSA structure.

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Держатели документа:
Univ Bucharest, Fac Phys, Dept Elect Solid State & Biophys, RO-077125 Magurele, Romania.
Horia Hulubei Natl Inst Phys & Nucl Engn, Dept Nucl Phys, RO-077125 Magurele, Romania.
Joint Inst Nucl Res, Dubna 141980, Russia.
Moscow Inst Phys & Technol, Dolgoprudnyi 141701, Russia.
Russian Acad Sci, Siberian Branch, Fed Res Ctr KSC, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Sch Engn Phys & Radio Elect, Phys Dept, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Cazacu, Nicoleta; Chilom, Claudia G.; Iftimie, Sorina; Balasoiu, Maria; Ladygina, Valentina P.; Stolyar, S. V.; Столяр, Сергей Викторович; Orelovich, Oleg L.; Kovalev, Yuriy S.; Rogachev, Andrey V.
}
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16.

    Broad luminescence tuning in Mn2+-doped Rb2Zn3(P2O7)2 via doping level control based on multiple synergies / Q. Liu, P. Dang, G. Zhang [et al.] // CrystEngComm. - 2022. - Vol. 24, Is. 31. - P. 5622-5629, DOI 10.1039/d2ce00719c. - Cited References: 31. - We acknowledge the financial support from the National Natural Science Foundation of China (NSFC No. 51932009, 51720105015, 51929201, 52072349, and 52172166), Projects for the Science and Technology Development Plan of Jilin Province (20210402046GH), and the Natural Science Foundation of Zhejiang Province (LR22E020004) . - ISSN 1466-8033
   Перевод заглавия: Широкая перестройка люминесценции в Rb2Zn3(P2O7)2, легированном Mn2+, посредством управления уровнем легирования на основе множественного синергизма
Кл.слова (ненормированные):
Binary alloys -- Color -- Energy transfer -- High temperature applications -- Light emission -- Solid state reactions -- Centrosymmetric structures -- Crystallographic sites -- Doping levels -- Emission color -- Energy-transfer -- High temperature solid-state reaction -- Luminescence tuning -- Multi band -- Non-centrosymmetric -- Orange-red -- Phosphors
Аннотация: Here we constructed a series of novel non-centrosymmetric structure phosphors [Rb2Zn3(P2O7)2:Mn2+] by a high-temperature solid-state reaction. The multiband emission can be designed by Mn2+ preferentially occupying three types of crystallographic sites in Rb2Zn3(P2O7)2:Mn2+. The emission color could be continuously tuned from yellow-green to orange-red via multiple synergies among crystallographic site engineering, energy transfer, and Mn-Mn dimmers alone through the dopant concentration. These color-tunable phosphors have good thermal stability (I150 °C/I25 °C = 91%). The as-prepared pc-WLED has a low corresponding color temperature (CCT = 4820 K) and a high color rendering index (Ra = 90.4) with CIE color coordinates of (0.351, 0.358). These results show that emission-tunable Rb2Zn3(P2O7)2:xMn2+ phosphors are potential candidates for application in n-UV-based pc-WLED devices. This study offers a new insight for wide-range tuning of PL properties by using crystallographic site engineering through changing the doping level in Mn-activated phosphors.

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Держатели документа:
State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Science, Changchun, 130022, China
School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei, 230026, China
Faculty of Materials Science and Chemistry, China University of Geoscience, Wuhan, 430074, China
Zhejiang Institute, China University of Geosciences, Hangzhou, 311305, China
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Department of Engineering Physics and Radioelectronics, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, 680021, Russian Federation

Доп.точки доступа:
Liu, Q.; Dang, P.; Zhang, G.; Lian, H.; Li, G.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Cheng, Z.; Lin, J.
}
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17.

    Broadband light emitting zero-dimensional antimony and bismuth-based hybrid halides with diverse structures / C. K. Deng, S. Q. Hao, K. J. Liu [et al.] // J. Mater. Chem. C. - 2021. - Vol. 9, Is. 44. - P. 15942-15948, DOI 10.1039/d1tc04198c. - Cited References: 52. - This work was supported by Beijing Municipal Natural Science Foundation (2182080) and the National Natural Science Foundation of China (51972021 and 51702329). The work was partly supported by the Fundamental Research Funds for the Central Universities (FRF-IDRY-19-005) and by the RFBR according to the research project No. 19-52-80003. S. H. and C. W. (DFT calculations) acknowledge support from the Department of Energy, Office of Science Basic Energy Sciences under Grant DE-SC0014520. Access to QUEST, the supercomputing resources facilities at Northwestern University, is also acknowledged . - ISSN 2050-7526. - ISSN 2050-7534
   Перевод заглавия: Широкополосное излучение от нульмерных гибридных галогенидов на основе сурьмы и висмута с разнообразной структурой

РУБ Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
CRYSTAL-STRUCTURE
   LONE-PAIR
   EMISSION
   PEROVSKITES
   TIN
   LUMINESCENCE
Аннотация: Low-dimensional organic–inorganic metal halides have recently attracted extensive attention because of their various structures and distinguished photoelectric properties. Herein, we report a series of new zero-dimensional organic–inorganic hybrid metal halides: (TMEDA)3Bi2Cl12·H2O, (TMEDA)3Bi2Br12·H2O, (TMEDA)3Sb2Br12·H2O, and (TMEDA)5Sb6Cl28·2H2O [TMEDA = N,N,N′·trimethylethylenediamine]. (TMEDA)3M2X12·H2O (M = Bi or Sb, X = Cl or Br) crystallizes in the monoclinic space group P21/n, and (TMEDA)5Sb6Cl28·2H2O crystallizes in the orthorhombic space group Pnma. (TMEDA)3M2X12 possesses a zero-dimensional structure with the metal halide ions of [MBr6]3− isolated by the organic TMEDA2+ cations. Interestingly, the (TMEDA)5Sb6Cl28·2H2O structure consists of a combination of corner-connected octahedra [Sb4Cl18]6− and edge-shared [Sb2Cl10]4−, which is quite rare. The light emission of all these compounds was measured, and (TMEDA)3Sb2Br12·H2O exhibits the most intense luminescence. Upon 400 nm ultraviolet light excitation, (TMEDA)3Sb2Br12·H2O exhibited strong broadband yellow emission centered at 625 nm with a full-width at half-maximum of ∼150 nm originating from self-trapped excitons. This work suggests the possibility of new types of hybrid halides by introducing different metal centers and probing the structural evolution and photoluminescent properties, serving as a reference for the relationship between structure and luminescent performance and demonstrating their potential use as phosphors in light-emitting diodes.

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Держатели документа:
Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing Municipal Key Lab New Energy Mat & Techno, Beijing 100083, Peoples R China.
Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.
RAS, SB, Lab Crystal Phys, Kirensky Inst Phys,Fed Res Ctr KSC, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
Shanxi Normal Univ, Sch Chem & Mat Sci, Key Lab Magnet Mol & Magnet Informat Mat, Minist Educ, Linfen 041004, Shanxi, Peoples R China.

Доп.точки доступа:
Deng, Chenkai; Hao, Shiqiang; Liu, Kunjie; Molokeev, M. S.; Молокеев, Максим Сергеевич; Wolverton, Christopher; Fan, Liubing; Zhou, Guojun; Chen, D.a.; Zhao, Jing; Liu, Quanlin; Beijing Municipal Natural Science FoundationBeijing Natural Science Foundation [2182080]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51972021, 51702329]; Fundamental Research Funds for the Central UniversitiesFundamental Research Funds for the Central Universities [FRF-IDRY-19-005]; RFBRRussian Foundation for Basic Research (RFBR) [19-52-80003]; Department of Energy, Office of Science Basic Energy SciencesUnited States Department of Energy (DOE) [DE-SC0014520]
}
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18.

Brukhatov, N. L.
The anisotropy of the magnetiс, energy in single crystals of nickel as a function of temperature / L. V. Kirenskii [et al.] // Phys. Zeit. der Sowjetunion. - 1937. - Band 12, Heft 5. - P. 602-609
Аннотация: The energy constant of the magnetic anisotropy of a single crystal of nicel as a function of temperature has been investigated by measuring the mechanical moments exerted on the sphere shaped crystal by the magnetic field.

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Публикация на русском языке Брюхатов Н. Л. Температурная зависимость энергетической магнитной анизотропии монокристаллов никеля [Текст] / Л. В. Киренский // Журн. эксперим. и теор. физ. - 1938. - Т. 8 Вып. 2. - С. 198-205

Доп.точки доступа:
Kirensky, L. V.; Киренский, Леонид Васильевич; Брюхатов Н. Л.
}
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19.

BT-30 Ceramic Electrophysical Properties / N. A. Drokin, V. S. Kiiko, A. V. Pavlov, A. I. Malkin // Refract. Ind. Ceram. - 2020. - Vol. 61, Is. 3. - P. 341-348, DOI 10.1007/s11148-020-00484-2. - Cited References: 12 . - ISSN 1083-4877. - ISSN 1573-9139
Кл.слова (ненормированные):
(BeO + TiO2)-ceramic -- electrophysical properties -- electrical resistance activation energy
Аннотация: A total complex resistance (impedance) method is used to study the electrophysical characteristics of (BeO + TiO2)-ceramics modified with TiO2 micro- and nanoparticles in an amount of 30 wt.% (BT-30). Dispersion of the actual ε′ and imaginary ε′′ components of the dielectric permittivity component and specific conductivity in the frequency range from 100 Hz to 100 MHz from room temperature to the boiling point of liquid nitrogen are determined. High values of ε′ and ε′′ in the low-frequency range are typical for structurally inhomogeneous materials due to the accumulation of electric charges at the surface and within microcrystals. Two dielectric relaxation processes associated with electrical conductivity within the body and at the surface of ceramics are detected for the first time. An increase in conductivity with an increase in the microwave field frequency above 1 MHz is explained by the appearance of a current relaxation component. The activation energy of the static resistance of ceramic specimens is determined as a function of the reciprocal temperature that depends little on the weight content of TiO2 nanoparticles and varies in the range of 0.024 – 0.10 eV This also confirms the existence of two independent conduction processes, weakly dependent on the nanoparticle content in the ceramic composition. With placement of ceramic in a high-frequency electric field, spatial charges are formed, the field of which contributes to creation of additional polarization and dielectric losses.

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Держатели документа:
FGBOU VO Academician M. F. Reshetnev Siberian Aerospace University, Krasnoyarsk, Russia.
FGBUN Federal Research Center, Krasnoyarsk Scientific Center of the Siberian Section, Russian Academy of Sciences, Krasnoyarsk, Russia.
FGAOU VO Ural Federal University, Ekaterinburg, Russia.
FGAOU VO Siberian Federal University, Krasnoyarsk, Russia.

Доп.точки доступа:
Drokin, N. A.; Дрокин, Николай Александрович; Kiiko, V. S.; Pavlov, A. V.; Malkin, A. I.
}
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20.

Buckminsterfullerene's movability on the Fe(001) surface / A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2016. - Vol. 410. - P. 41-46, DOI 10.1016/j.jmmm.2016.03.023. - Cited References: 32. - This work was supported by the Russian Scientific Fund (Project no. 14-13-00139) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0011742). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers. . - ISSN 0304-8853

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
Initio molecular-dynamics
Total-energy calculations
Augmented-wave
Кл.слова (ненормированные):
Buckminsterfullerene -- C60 -- Fe(001) -- Spintronics -- Adsorption -- Relocation -- DFT
Аннотация: Organic-based spintronics is one of the most fast-developing fields in nanoelectronics. Buckminsterfullerene-based composites are widely investigated due to its unique properties and there is a number of studies concerned with its interfaces with various types of substrates. Ferromagnetic surfaces are of a particular interest for potential spintronics applications. Based on the data reported in literature, we suppose that there are more than one stable structure in C60/Fe(001) composite system. Here we investigate different possible adsorption sites of C60 molecule and reveal the possibility of their coexistence and its influence on the composite properties. © 2016 Elsevier B.V.

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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, South Korea

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kholtobina, A. S.; Mikhaleva, N. S.; Kuklin, A. V.; Куклин, Артем Валентинович
}
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