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1.
A complex of
ceftriaxone with Pb(II): synthesis, characterization, and antibacterial activity study / A. O. Lykhin [et al.]> // J. Coord. Chem. - 2014. -
Vol. 67
,
Is. 16
. - З. 2783-2794,
DOI
10.1080/00958972.2014.938065. - Cited References: 48. - The reported study was supported by RFBR, research project No. 14-03-31, 170 MOJI_a and Krasnoyarsk regional fund for supporting scientific and technological activities. We thank the Center for Equipment Joint Use of the Siberian Federal University. We are grateful to the HPC Research Departments of Siberian Federal University and Moscow University Supercomputing Center (SKIF MSU "Chebyshev") for the access to the high-performance computer clusters. . - ISSN 0095-8972. - ISSN 1029-0389
РУБ
Chemistry, Inorganic & Nuclear
Рубрики:
BETA-LACTAM ANTIBIOTICS
TERNARY COMPLEX
METAL-COMPLEXES
BASIS-SETS
3 DECADES
RESISTANCE
COPPER(II)
CEPHALOSPORINS
EVOLUTION
1ST-ROW
Кл.слова (ненормированные):
Ceftriaxone lead(II) complex
--
DFT
--
IR spectroscopy
--
TGA
--
Antibacterial screening
Аннотация:
A Pb(II) complex with ceftriaxone (H2Ceftria) antibiotic was synthesized by reaction of ceftriaxone disodium salt (hemi)heptahydrate with lead nitrate in water–ethanol medium. The complex was characterized on the basis of complexometric titration, spectrophotometric and thermogravimetric analyses, capillary electrophoresis, IR, Raman and UV–vis spectroscopies, and density functional theory calculations. Pb(II) is five-coordinate with distorted square pyramidal geometry. The coordination of Ceftria2− to Pb(II) occurs through N and O of the triazine, lactam carbonyl, carboxylate, and amine groups. The antibacterial activity study showed that Klebsiella pneumoniae is resistant to [Pb(Ceftria)]·3H2O. The antibacterial activity of [Pb(Ceftria)]·3H2O against Staphylococcus aureus is reduced compared with ceftriaxone. In contrast, the antibacterial activity of [Pb(Ceftria)]·3H2O against Escherichia coli is 28% higher than that of ceftriaxone antibiotic.
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Держатели документа:
Siberian Fed Univ, Dept Chem, Krasnoyarsk, Russia
Siberian State Aerosp Univ, Informat Sci & Telecommun Inst, Krasnoyarsk, Russia
Russian Acad Sci, LV Kirensky Inst Phys, Siberian Branch, Krasnoyarsk, Russia
Siberian State Technol Univ, Dept Phys, Krasnoyarsk, Russia
Univ Nevada, Dept Chem, Reno, NV 89557 USA
Доп.точки доступа:
Lykhin, A. O.; Лыхин А. О.; Novikova, G. V.; Новикова Г. В.;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Staloverova, N. A.; Сталоверова Н. А.; Sarmatova, N. I.; Сарматова Н. И.; Varganov, S. A.; Варганов, Сергей Александрович; Krasnov, P. O.; Краснов, Павел Олегович; RFBR [14-03-31, 170 MOJI_a]
}
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2.
A key role
of tensile strain and surface termination in formation and properties of La0.7Sr0.3MnO3 composites with carbon nanotubes / E. A. Kovaleva [et al.]> // Comput. Mater. Sci. - 2017. -
Vol. 139
. - P. 125-131,
DOI
10.1016/j.commatsci.2017.07.021. - Cited References: 39. - This work was supported by National Research Foundation of Republic of Korea under Grant No. NRF-2017R1A2B4004440 and the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1455.2017/PCh). The authors would like to thank Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; and Information Technology Centre, Novosibirsk State University for providing the access to their supercomputers. P.B.S gratefully acknowledges the financial supports of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST «MISiS» (No. К2-2017-001) and RFBR, according to the research project No. 16-32-60138 mol_a_dk. E.A. Kovaleva would also like to acknowledge the program of the President of Russian Federation for Leading Scientific Schools Support (Grant No. 2016 NSh-7559.2016.2). . - ISSN 0927-0256
Кл.слова (ненормированные):
Carbon nanotubes
--
LSMO
--
Interface
--
Spin polarization
Аннотация:
Atomic and electronic structure of LSMO-based composites with carbon nanotubes were studied by means of density functional theory with respect to the termination of LSMO surface. The deformation of the tubes caused by the lattice mismatch with the substrate leads to a major change in their electronic structure. The surface terminated with Mn-O layer provides much stronger interaction with carbon nanotubes than Sr-O terminated one does. The interaction with transition metal atoms is essential for spin polarization of the nanotube while no spin injection was observed for Sr-O-supported tubes. © 2017 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
National University of Science and Technology MISiS, 4 Leninskiy prospekt, Moscow, Russian Federation
Доп.точки доступа:
Kovaleva, E. A.;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Kholtobina, A. S.; Kuklin, A. V.; Куклин, Артем Валентинович; Tomilin, F. N.; Томилин, Феликс Николаевич; Sorokin, P. B.
}
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3.
Ab initio and
empirical modeling of lithium atoms penetration into silicon / N. S. Mikhaleva [et al.]> // Comput. Mater. Sci. - 2015. -
Vol. 109
. - P. 76-83,
DOI
10.1016/j.commatsci.2015.06.024. - Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas. . - ISSN 0927-0256
РУБ
Materials Science, Multidisciplinary
Рубрики:
LONG CYCLE LIFE
CORE-LEVEL SPECTROSCOPY
CARBON-COATED SILICON
AUGMENTED-WAVE METHOD
ION BATTERIES
MOLECULAR-DYNAMICS
INTERATOMIC POTENTIALS
ELECTRONIC-STRUCTURE
CRYSTALLINE SILICON
SI(100)2X1 SURFACE
Кл.слова (ненормированные):
Li-ion batteries
--
Silicon
--
Surface diffusion
--
Li diffusion
--
Density functional theory
--
Molecular dynamics
Аннотация:
A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.
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Держатели документа:
L.V. Kirensky Institute of Physics SB RAS, 50 bld. 38 Akademgorodok, Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, Russian Federation
Доп.точки доступа:
Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Popov, Z. I.; Попов, Захар Иванович;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович
}
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4.
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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5.
Ab-initio study of
hydrogen chemical adsorption on the platinum surface/carbon nanotube join system [Text] / A. S. Fedorov, P. B. Sorokin, A. A.
Kuzubov
> // Physica status solidi B - Basic Solid State Physics. - 2008. -
Vol. 245
,
№ 8
. - P1546-1551
Доп.точки доступа:
Fedorov, A.S.; Sorokin, P.B.;
Kuzubov
, A. A.
Свободных экз. нет
}
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6.
Action of the
atomic and electronic structure of pheromone molecules on the effectiveness of communication in xylophagous insects / P. V. Artyushenko [et al.]> // J. Struct. Chem. - 2016. -
Vol. 57
,
Is. 2
. - P. 287-293,
DOI
10.1134/S0022476616020074. - Cited References:27. - This work was supported by RFBR projects Nos. 13-04-00375 and16-04-00132. . - ISSN 0022-4766. - ISSN 1573-8779
РУБ
Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
Monochamus-galloprovincialis coleoptera
Density-functional theories
Beetle Ips-typographus
Pine sawyer beetle
Aggregation pheromone
Cerambycidae
Attraction
Components
Attack
Set
Кл.слова (ненормированные):
atomic and electronic structure
--
functional density methods
--
absorption
--
spectra
--
excited states
--
xylophages
--
pheromones
Аннотация:
The B3LYD /6-31(p,d) density functional method is applied to pheromones of the forest xylophagous insects Ips typographus L., Monochamus urussovi Fisch., and Monochamus galloprovincialis Oliv. to calculate the absorption spectra and find excited states. The calculated results are used to assess the possible activity of the molecules when they are affected by solar radiation.
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Публикация на русском языке
Влияние атомной и электронной структуры молекул феромонов на эффективность коммуникации насекомых-ксилофагов [Текст] / П. В. Артюшенко [и др.] // Журн. структ. химии. - 2016. - Т. 57 № 2. - С. 304-310
Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk, Russia.
Siberian Fed Univ, Krasnoyarsk, Russia.
Russian Acad Sci, Siberian Branch, KSC Presidium, Int Res Ctr Studies Extreme States Organism, Krasnoyarsk, Russia.
Russian Acad Sci, Siberian Branch, Sukachev Inst Forest, Krasnoyarsk, Russia.
Доп.точки доступа:
Artyushenko, P. V.; Артюшенко, Полина Владимировна; Tomilin, F. N.; Томилин, Феликс Николаевич;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Tsikalova, P. E.; Ovchinnikova, T. M.; Soukhovolsky, V. G.; RFBR [13-04-00375, 16-04-00132]
}
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7.
Analysis of optical
and magnetooptical spectra of Fe5Si3 and Fe3Si magnetic silicides using spectral magnetoellipsometry / S. A. Lyashchenko [et al.]> // J. Exp. Theor. Phys. - 2015. -
Vol. 120
,
Is. 5
. - P. 886-893,
DOI
10.1134/S1063776115050155. - Cited References:31. - This study was financially supported by the Ministry of Education and Science of the Russian Federation (state assignment no. 16.663.2014K, agreement no. 14.604.21.0002 (RFMEFI60414X0002), and contract no. 02.G25.31.0043), the Program is Support of Leading Scientific Schools (project no. NSh-2886.2014.2), and the Russian Foundation for Basic Research (project nos. 13-02-01265 and 14-02-31309). . - ISSN 1063. - ISSN 1090-6509. -
РУБ
Physics, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
FILMS
ELLIPSOMETRY
Аннотация:
The optical, magnetooptical, and magnetic properties of polycrystalline (Fe5Si3/SiO2/Si(100)) and epitaxial Fe3Si/Si(111) films are investigated by spectral magnetoellipsometry. The dispersion of the complex refractive index of Fe5Si3 is measured using multiangle spectral ellipsometry in the range of 250–1000 nm. The dispersion of complex Voigt magnetooptical parameters Q is determined for Fe5Si3 and Fe3Si in the range of 1.6–4.9 eV. The spectral dependence of magnetic circular dichroism for both silicides has revealed a series of resonance peaks. The energies of the detected peaks correspond to interband electron transitions for spin-polarized densities of electron states (DOS) calculated from first principles for bulk Fe5Si3 and Fe3Si crystals.
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Публикация на русском языке
Исследование оптических и магнитооптических спектров магнитных силицидов Fe5Si3 и Fe3Si методом спектральной магнитоэллипсометрии [Текст] / С. А. Лященко [и др.] // Журн. эксперим. и теор. физ. : Наука, 2015. - Т. 147 Вып. 5. - С. 1023–1031
Держатели документа:
Reshetnikov Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Rzhanov Inst Semicond Phys, Siberian Branch, Novosibirsk 630090, Russia.
Russian Acad Sci, Inst Automat & Control Proc, Far East Branch, Vladivostok 690041, Russia.
Far Eastern State Transport Univ, Khabarovsk 680021, Russia.
Доп.точки доступа:
Lyashchenko, S. A.; Лященко, Сергей Александрович; Popov, Z. I.; Попов, Захар Иванович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Popov, E. A.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Yakovlev, I. A.; Яковлев, Иван Александрович;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Shamirzaev, T. S.; Latyshev, A. V.; Saranin, A. A.; Ministry of Education and Science of the Russian Federation [16.663.2014K, 14.604.21.0002 (RFMEFI60414X0002), 02.G25.31.0043]; Russian Foundation for Basic Research [13-02-01265, 14-02-31309]
}
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8.
Atomic structure and
physical properties of fused porphyrin nanoclusters / P. V. Avramov [et al.]> // J. Porphyr. Phthalocyanines. - 2014. -
Vol. 18
,
Is. 7
. - P. 552-568,
DOI
10.1142/S1088424614500291. - Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions. . - ISSN 1088-4246. - ISSN 1099-1409
РУБ
Chemistry, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
HOLONOMIC QUANTUM COMPUTATION
INITIO MOLECULAR-DYNAMICS
VAPOR ABSORPTION SPECTRA
BORON-NITRIDE NANOTUBES
ELECTRONIC-STRUCTURE
REDOX REACTIONS
EXCITED-STATES
SPIN-STATES
GRAPHENE
Кл.слова (ненормированные):
nanoclusters
--
fused porphyrins
--
electronic structure
--
mechanical properties
Аннотация:
The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.
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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Tomsk State Univ, Tomsk 634050, Russia
Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Sakai, S.; Ohtomo, M.; Entani, S.; Matsumoto, Y.; Eleseeva, N. S.; Елисеева, Наталья Сергеевна; Pomogaev, V. A.; Naramoto, H.; JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
}
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9.
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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10.
Calculating the energy
of vacancies and adatoms in a hexagonal SiC monolayer / A. A.
Kuzubov
[et al.]> // Russ. J. Phys. Chem. A. - 2012. -
Vol. 86
,
Is. 7
. - P. 1091-1095,
DOI
10.1134/S0036024412070138. - Cited References: 21 . - ISSN 0036-0244
РУБ
Chemistry, Physical
Рубрики:
INITIO MOLECULAR-DYNAMICS
ELECTRONIC-PROPERTIES
ABSORPTION-SPECTRA
Кл.слова (ненормированные):
silicon carbide
--
defects
--
adatoms
--
density functional method
Аннотация:
It is noted that the development of semiconductor SiC-electronics is prevented by a low quality of grown silicon carbide single crystals. It is found that structural defects of a substrate penetrating into an epitaxial layer upon subsequent homoepitaxial growth can considerably degrade a device's characteristics. We investigate the effect of the deformation of a hexagonal SiC monolayer on vacancy stability and material properties, and study the processes of silicon and carbon adatom migration over a surface of SiC.
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Публикация на русском языке
Расчет энергии вакансий и адатомов в монослое гексагонального SiC [Текст] / А. А. Кузубов [и др.] // Журн. физ. химии. - 2012. - Т. 86 № 7. - С. 1207-1211
Держатели документа:
[
Kuzubov
, A. A.
Eliseeva, N. S.
Tomilin, F. N.
Tolstaya, A. V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[
Kuzubov
, A. A.
Krasnov, P. O.
Tomilin, F. N.
Fedorov, A. S.] 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; Eliseeva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович; Tolstaya, A. V.
}
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11.
Calculation of the
energy of binding of titanium and scandium complexes to the surface of carbon nanotubes / A. A.
Kuzubov
[et al.]> // Russ. J. Phys. Chem. B. - 2009. -
Vol. 3
,
Is. 4
. - P. 679-683,
DOI
10.1134/S1990793109040289. - Cited References: 27. - This work was supported by the analytical departmental program "Development of Higher Education Potential (2009-2100)" (grant 2.1.1/2584) and by the Russian Foundation for Basic Research, project no. 09-02-00324-a. . - ISSN 1990-7931
РУБ
Physics, Atomic, Molecular & Chemical
Рубрики:
MOLECULAR-HYDROGEN COMPLEXES
STORAGE
TEMPERATURE
TRANSITION
DYNAMICS
METALS
Аннотация:
Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface-Sc atom binding energy is substantially lower.
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Держатели документа:
Institute of Natural and Humanitarian Sciences, Siberian Federal University, Krasnoyarsk 660041, Russian Federation
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation
Доп.точки доступа:
Kuzubov
, A. A.; Кузубов, Александр Александрович; Krasnov, P. O.; Краснов, Павел Олегович; Kozhevnikov, T. A.; Popov, M. A.; Analytical departmental program "Development of Higher Education Potential" [2.1.1/2584]; Russian Foundation for Basic Research [09-02-00324-a]
}
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12.
Characterization of LSMO/C60
spinterface by first-principle calculations / E. A. Kovaleva [et al.]> // Org. Electron.: Phys. Mater. Appl. - 2016. -
Vol. 37
. - P. 55-60,
DOI
10.1016/j.orgel.2016.06.021. - Cited References: 40. - This work was supported by the Russian Scientific Fund (Project No. 14-13-00139). 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 1566-1199
РУБ
Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
ORGANIC SPIN-VALVES
BASIS-SET
SEMICONDUCTORS
INJECTION
SPINTRONICS
TEMPERATURE
ALGORITHM
Кл.слова (ненормированные):
C60
--
LSMO
--
Spinterface
--
DFT
--
Magnetic ordering
Аннотация:
Spinterface between fullerene C60 and La0 7Sr0 3MnO3 (LSMO) was studied by means of density functional theory. Co-existence of many different configurations was shown, and probabilities of their appearance were estimated. Dependence of composite properties on configuration and temperature was also investigated. Key role of transition metal atoms in both binding between composite compartments and magnetic ordering in C60 molecule was discussed. The latter was suggested to be responsible for spin-polarized charge transport while overall magnetic moment of fullerene molecule is relatively small. © 2016 Elsevier B.V.
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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institue of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daekharo Bukgu, Daegu, South Korea
Siberian State Technological University, 82 Mira pr., Krasnoyarsk, Russian Federation
Доп.точки доступа:
Kovaleva, E. A.;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuklin, A. V.; Куклин, Артем Валентинович; Mikhaleva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович
}
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13.
Complex of Ca(II)
with ceftriaxone: Synthesis, structure, spectral and antibacterial properties / G. V. Novikova, D. I. Tsyplenkova, A. A.
Kuzubov
[и др.]> // J. Sib. Fed. Univ. Chem. - 2021. -
Vol. 14
,
Is. 3
. - P. 290-301 ; Журн. СФУ. Химия,
DOI
10.17516/1998-2836-0238. - Cited References: 39. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20-43-240007 . - ISSN 1998-2836. - ISSN 2313-6049
Перевод заглавия:
Комплекс Ca(II) с цефтриаксоном: синтез, структура, спектральные и антибактериальные свойства
РУБ
Chemistry, Multidisciplinary
Рубрики:
BASIS-SETS
ALGORITHM
1ST-ROW
CALCIUM
Кл.слова (ненормированные):
ceftriaxone
--
calcium
--
DFT
--
IR spectroscopy
--
luminescence properties
--
antibacterial screening
--
цефтриаксон
--
кальций
--
теория функционала плотности
--
ИК-спектроскопия
--
люминесцентные свойства
--
антибактериальный скрининг
Аннотация:
The calcium complex of ceftriaxone was synthesized and characterized by elemental, atomic-emission analysis, TGA, IR spectroscopy and density functional theory calculations. The luminescence and antibacterial properties of the ceftriaxone disodium and calcium complex wcrc investigated. Ca(II) complex was obtained in a crystalline form, cell parameters of the compound were determined. Ceftriaxone was coordinated to the calcium ion by the oxygen of the triazine cycle in the 6th position, the nitrogen of the amine group of the thiazole ring, and the oxygens of the lactam carbonyl and carboxylate groups. The complex of Ca(II) with ceftriaxone was screened for antibacterial activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa, and the results were compared with the activity of ceftriaxone disodium salt.
Кальциевый комплекс цефтриаксона был синтезирован и охарактеризован с помощью элементного, атомно-эмиссионного анализа, ТГА, ИК‑спектроскопии и расчетов теории функционала плотности. Исследованы люминесцентные и антибактериальные свойства динатриевой соли цефтриаксона и комплекса цефтриаксона с кальцием. Комплекс Ca(II) получен в кристаллическом виде, определены параметры кристаллической решетки соединения. Цефтриаксон координировался к иону кальция через атом кислорода триазинового цикла в 6-м положении, атом азота аминогруппы тиазольного кольца и атомами кислорода карбонильной и карбоксилатной групп. Комплекс Са(II) с цефтриаксоном обладает антибактериальной активностью против Staphylococcus aureus, Escherichia coli и Pseudomonas aeruginosa, полученные результаты сравнивали с активностью динатриевой соли цефтриаксона.
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Держатели документа:
Siberian Fed Univ, Sch Nonferrous Met & Mat Sci, Krasnoyarsk, Russia.
FRC Krasnoyarsk Sci Ctr SB RAS, LV Kirensky Inst Phys SB RAS, Krasnoyarsk, Russia.
FRC Krasnoyarsk Sci Ctr SB RAS, Sci Res Inst Med Problems North, Krasnoyarsk, Russia.
FRC Krasnoyarsk Sci Ctr SB RAS, Inst Chem & Chem Technol SB RAS, Krasnoyarsk, Russia.
Доп.точки доступа:
Novikova, Galina, V; Tsyplenkova, Darya, I;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Kolenchukova, Oksana A.; Samoilo, Alexander S.; Vorobyev, Sergey A.; RFBR, Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [20-43-240007]
}
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14.
Complex of ceftriaxone
with Mg(II): Synthesis, structure, spectral and antibacterial properties / G. V. Novikova, D. I. Tsyplenkova, A. A.
Kuzubov
[et al.]> // J. Sib. Fed. Univ. Chem. - 2023. -
Vol. 16
,
Is. 1
. - P. 5-15 ; Журн. СФУ. Химия. - Cited References: 28. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20–43–240007 . - ISSN 1998-2836. - ISSN 2313-6049
Перевод заглавия:
Комплекс цефтриаксона с Mg(II): синтез, структура, спектральные и антибактериальные свойства
Кл.слова (ненормированные):
cephalosporin antibiotic
--
ceftriaxone
--
magnesium
--
density functional theory
--
molecular spectroscopy
--
antibacterial screening
--
цефалоспориновые антибиотики
--
цефтриаксон
--
магний
--
теория функционала плотности
--
молекулярная спектроскопия
--
антибактериальный скрининг
Аннотация:
Magnesium complex of ceftriaxone was obtained and characterized by atomic-emission and elemental analysis, TGA, FTIR and Raman spectroscopy, X-ray diffraction and density functional theory calculations. Ceftriaxone was coordinated to the magnesium ion by the oxygen of the triazine cycle in the 6th position, the nitrogen of the amine group of the thiazole ring, and oxygen atoms of the lactam carbonyl and carboxylate groups. The disodium salt of ceftriaxone and magnesium complex were screened for antibacterial activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa.
Получен и охарактеризован магниевый комплекс цефтриаксона методами атомно-эмиссионного и элементного анализов, ТГА, ИК- и КР‑спектроскопии, РФА и расчетов теории функционала плотности. Цефтриаксон координируется к иону магния через кислород триазинового цикла в шестом положении, азот аминогруппы тиазольного цикла и атомы кислорода карбоксильной и лактамной групп. Динатриевая соль цефтриаксона и комплекс магния были исследованы на антибактериальную активность в отношении Staphylococcus aureus, Escherichia coli и Pseudomonas aeruginosa.
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Держатели документа:
Siberian Federal University, Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics SB RAS Federal Research Center "Krasnoyarsk Science Center SB RAS", Krasnoyarsk, Russian Federation
Scientific Research Institute of Medical Problems of the North Federal Research Center “Krasnoyarsk Scientific Center of the SB RAS”, Krasnoyarsk, Russian Federation
Institute of Chemistry and Chemical Technology SB RAS Federal Research Center "Krasnoyarsk Scientific Center of the SB RAS", Krasnoyarsk, Russian Federation
Доп.точки доступа:
Novikova, G. V.; Tsyplenkova, D. I.;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Kolenchukova, O. A.; Samoilo, A. S.; Vorobyev, S. A.
}
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15.
Contact-induced spin polarization
in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites / A. A.
Kuzubov
[et al.]> // J. Appl. Phys. - 2014. -
Vol. 116
,
Is. 8
. - Ст. 084309,
DOI
10.1063/1.4894157. - Cited References: 21. - This work was supported by the Russian Scientific Fund, Project No. 14-13-00139. The authors would like to thank Institute of Computational Modelling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; the HPC Research Department and Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and Laboratory of Parallel Information Technologies 21 of Research Computing Center of Moscow State University (the SKIF MSU "Chebyshev" system) for providing the access to their supercomputers. . - ISSN 0021-8979. - ISSN 1089-7550
РУБ
Physics, Applied
Рубрики:
TOTAL-ENERGY CALCULATIONS
HEXAGONAL BORON-NITRIDE
WAVE BASIS-SET
AB-INITIO
PSEUDOPOTENTIALS
DISPERSION
NANOTUBE
NI(111)
Аннотация:
The interaction between carbon and BN nanotubes (NT) and transition metal Co and Ni supports was studied using electronic structure calculations. Several configurations of interfaces were considered, and the most stable ones were used for electronic structure analysis. All NT/Co interfaces were found to be more energetically favorable than NT/Ni, and conductive carbon nanotubes demonstrate slightly stronger bonding than semiconducting ones. The presence of contact-induced spin polarization was established for all nanocomposites. It was found that the contact-induced polarization of BNNT leads to the appearance of local conductivity in the vicinity of the interface while the rest of the nanotube lattice remains to be insulating. (c) 2014 AIP Publishing LLC.
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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
Доп.точки доступа:
Kuzubov
, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuklin, A. V.; Куклин, Артем Валентинович; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, H.; Russian Scientific Fund [14-13-00139]
}
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16.
Contact-induced spin polarization
in graphene/h-BN/Ni nanocomposites / P. V. Avramov [et al.]> // J. Appl. Phys. - 2012. -
Vol. 112
,
Is. 11
. - Ст. 114303. - P. ,
DOI
10.1063/1.4767134. - Cited References: 47. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. The authors are grateful to the ICS SB RAS and SFU CC (Krasnoyarsk), ISC RAS and MSU CRC, (SKIF MSU "Chebyshev", Moscow) for computer resources. This work was partially supported by the RFBR grant 12-02-31417. . - ISSN 0021-8979
РУБ
Physics, Applied + Boron nitride + Electronic structure + Nanocomposites + Plates (structural components) + Spin polarization + Graphene
Рубрики:
HEXAGONAL BORON-NITRIDE
TRILAYER GRAPHENE
NI(111) SURFACE
GRAPHITE
APPROXIMATION
SPINTRONICS
DIFFRACTION
SIMULATION
SUBSTRATE
CARBON
Аннотация:
Atomic and electronic structure of graphene/Ni(111), h-BN/Ni(111) and graphene/h-BN/Ni(111) nanocomposites with different numbers of graphene and h-BN layers and in different mutual arrangements of graphene/Ni and h-BN/Ni at the interfaces was studied using LDA/PBC/PW technique. Using the same technique corresponding graphene, h-BN and graphene/h-BN structures without the Ni plate were calculated for the sake of comparison. It was suggested that C-top:C-fcc and N-top:B-fcc configurations are energetically favorable for the graphene/Ni and h-BN/Ni interfaces, respectively. The Ni plate was found to induce a significant degree of spin polarization in graphene and h-BN through exchange interactions of the electronic states located on different fragments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767134]
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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Ohtomo, Manabu
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.
Kuzubov
, A. A.
Eleseeva, Natalia S.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович;
Kuzubov
, A. A.; Sakai, Seiji; Ohtomo, Manabu; Entani, Shiro; Matsumoto, Yoshihiro; Naramoto, Hiroshi; Eleseeva, N. S.; Елисеева, Наталья Сергеевна
}
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17.
Contact-induced spin polarization
of monolayer hexagonal boron nitride on Ni(111) / M. Ohtomo [et al.]> // Appl. Phys. Lett. - 2014. -
Vol. 104
,
Is. 5
. - Ст. 51604,
DOI
10.1063/1.4863324. - Cited References: 20. - This study was supported by the Grant-in-Aid for Scientific Research (Grant Nos. 23860067 and 24760033) from the Japan Society for the Promotion of Science. . - ISSN 0003-6951. - ISSN 1077-3118
РУБ
Physics, Applied
Рубрики:
METASTABLE DEEXCITATION SPECTROSCOPY
METAL-SURFACES
FILMS
TRANSITION
Аннотация:
Hexagonal boron nitride (h-BN) is a promising barrier material for graphene spintronics. In this Letter, spin-polarized metastable de-excitation spectroscopy (SPMDS) is employed to study the spin-dependent electronic structure of monolayer h-BN/Ni(111). The extreme surface sensitivity of SPMDS enables us to elucidate a partial filling of the in-gap states of h-BN without any superposition of Ni 3d signals. The in-gap states are shown to have a considerable spin polarization parallel to the majority spin of Ni. The positive spin polarization is attributed to the pi-d hybridization and the effective spin transfer to the nitrogen atoms at the h-BN/Ni(111) interface. (C) 2014 AIP Publishing LLC.
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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Доп.точки доступа:
Ohtomo, M.; Yamauchi, Y.;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Avramov, P. V.; Аврамов, Павел Вениаминович; Entani, S.; Matsumoto, Y.; Naramoto, H.; Sakai, S.
}
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18.
Correlation of the
chemical properties of carbon nanotubes with their atomic and electronic structures / F. N. Tomilin [et al.] ; Translated by N. Korovin> // Phys. Solid State. - 2004. -
Vol. 46
,
Is. 6
. - P. 1179-1182,
DOI
10.1134/1.1767264. - Cited References: 16. - This work was performed at the “Quantum-Chemical Calculations of Nanoclusters” Collective Use Center of the Krasnoyarsk Center of Science and Education in High Technology, which is supported by the Russian State Federal Program “Integration of Higher Education and Fundamental Science” (projects nos. 31 and 69) and the 6th Competition of Research Projects of Young Scientists of the Russian Academy of Sciences (project no. 155) . - ISSN 1063-7834
РУБ
Physics, Condensed Matter
Аннотация:
The nature of chemical bonding in carbon nanoclusters is investigated by the PM3 semiempirical quantum-chemical method. The influence of the atomic structure on the electronic characteristics and chemical properties of nanoclusters is analyzed. A sigma-pi model is proposed for the chemical bonding in nanotubes. It is shown that, in the framework of the proposed model, nanotubes are objects characterized by a small contribution of pi states to the valence band top. (C) 2004 MAIK "Nauka/Interperiodica".
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Публикация на русском языке
Связь химических свойств углеродных нанотрубок с их атомной и электронной структурами [Текст] / Ф. Н. Томилин [и др.] // Физ. тверд. тела. - 2004. - Т. 46 Вып. 6. - С. 1143-1146
Держатели документа:
Russian Acad Sci, Siberian Div, Inst Chem & Chem Technol, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660041, Russia
Krasnoyarsk State Univ, Krasnoyarsk 660079, Russia
ИФ СО РАН
ИХХТ СО РАН
Inst. of Chem./Chemical Technology, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Stt. Technol. University, Krasnoyarsk, 660041, Russian Federation
Krasnoyarsk State University, Krasnoyarsk, 660079, Russian Federation
Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Avramov, P. V.; Аврамов, Павел Вениаминович;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Pashkov, G. L.; Пашков, Геннадий Леонидович; Korovin, N. \пер.\
}
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19.
Density-functional theory study
of the electronic structure of thin Si/SiO2 quantum nanodots and nanowires / P. V. Avramov [et al.]> // Phys. Rev. B. - 2007. -
Vol. 75
,
Is. 20
. - Ст. 205427,
DOI
10.1103/PhysRevB.75.205427. - Cited References: 63 . - ISSN 1098-0121
РУБ
Physics, Condensed Matter
Рубрики:
ERBIUM ION LUMINESCENCE
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
POROUS SILICON
OPTICAL-PROPERTIES
OXIDIZED SI
SEMICONDUCTOR NANOWIRES
PHASE-TRANSFORMATIONS
NANOCRYSTALS
CONFINEMENT
Аннотация:
The atomic and electronic structures of a set of proposed pentagonal thin (1.6 nm in diameter) silicon/silica quantum nanodots (QDs) and nanowires (NWs) with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), were studied using cluster B3LYP/6-31G(*) and periodic boundary condition (PBC) plane-wave (PW) pseudopotential (PP) local-density approximation methods. The total density of states (TDOS) of the smallest quasispherical QD (Si-85) corresponds well to the PBC PW PP LDA TDOS of the crystalline silicon. The elongated SiQDs and SiNWs demonstrate the metallic nature of the electronic structure. The surface oxidized layer opens the band gap in the TDOS of the Si/SiO2 species. The top of the valence band and the bottom of conduction band of the particles are formed by the silicon core derived states. The theoretical band gap width is determined by the length of the Si/SiO2 clusters and describes the size confinement effect in the experimental photoluminescence spectra of the silica embedded nanocrystalline silicon with high accuracy.
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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Takasaki Branch, Takasaki, Gumma 3701292, Japan
Russian Acad Sci, LV Kirensky Phys Inst, SB, Krasnoyarsk 660036, Russia
Russian Acad Sci, NM Emanuel Inst Biochem Phys, Moscow 119334, Russia
Kyoto Univ, Dept Energy Sci & Technol, Kyoto 6068501, Japan
ИФ СО РАН
Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Sorokin, P. B.; Tomilin, F. N.; Томилин, Феликс Николаевич; Maeda, Y.
}
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20.
DFT investigation of
electronic and optical magnetic properties of one dimensional transition metal halide structuresTmHaI3 : Invited / A. S. Fedorov [et al.]> //
Int. workshop on actual probl. of cond. matt. phys. : Program. Book of abstracts / Fed. Res. Center KSC SB RAS, Kirensky Inst. of phys., Sib. Fed. Univ. - Krasnoyarsk, 2017. - P. 20
Материалы совещания
Доп.точки доступа:
Ovchinnikov, S. G. \предс. прогр. ком.\; Овчинников, Сергей Геннадьевич; Fedorov, A. S.; Федоров, Александр Семенович;
Kuzubov
, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Popova, M. I.; Kholtobina, A. S.; Mikhaleva, N. S.; Visotin, M. A.; Federal Research Center KSC SB RAS; Kirensky Institute of Physics; Siberian Federal Univercity; International Workshop on Actual Problems of Condensed Matter Physics(27 Mar. - 1 Apr. 2017 ; Krasnoyarsk / Cheremushki)
}
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