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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Kuzubov A. A., Avramov P. V., Kholtobina A. S., Kuklin A. V., Tomilin F. N., Sorokin P. B.
Заглавие : A key role of tensile strain and surface termination in formation and properties of La0.7Sr0.3MnO3 composites with carbon nanotubes
Место публикации : Comput. Mater. Sci.: Elsevier, 2017. - Vol. 139. - P.125-131. - ISSN 09270256 (ISSN), DOI 10.1016/j.commatsci.2017.07.021
Примечания : 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).
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Popov Z. I., Kuzubov A. A., Fedorov A. S.
Заглавие : Ab initio and empirical modeling of lithium atoms penetration into silicon
Место публикации : Comput. Mater. Sci.: Elsevier, 2015. - Vol. 109. - P.76-83. - ISSN 0927-0256, DOI 10.1016/j.commatsci.2015.06.024
Примечания : 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.
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B., Kuzubov A. A.
Заглавие : Ab initio study of hydrogen chemical adsorption on platinum surface/carbon nanotube join system
Место публикации : Phys. Status Solidi B. - 2008. - Vol. 245, Is. 8. - P.1546-1551. - ISSN 0370-1972, DOI 10.1002/pssb.200844155
Примечания : Cited References: 31
Предметные рубрики: WALLED CARBON NANOTUBES
MOLECULAR-DYNAMICS
ROOM-TEMPERATURE
STORAGE
ENERGY
THERMODYNAMICS
GRAPHITE
DENSITY
POINTS
Аннотация: The process of hydrogen chemical adsorption on platinum cluster/single wall carbon nanotube (CNT) join surfaces is modelled at various temperatures and pressures. For that, the adsorption energy of hydrogen atoms on surfaces of both platinum (111) plate and CNT (5,5) or (8,8) types is calculated by density functional theory with the PBE approximation. At various temperatures the hydrogen atom hopping rate on both platinum and CNT surfaces is calculated by the transition state theory. Furthermore the hydrogen hopping rate from the platinum surface to the attached nanotube is obtained by calculation of the total energy profile. It is proved that hydrogen atoms can migrate easily at the platinum surface at all temperatures, but at the CNT surface they can migrate beginning at 400-500 K. By calculation of chemical potentials of hydrogen in gas or on CNT or platinum cluster surfaces the equilibrium density of adsorbed hydrogen was calculated at different temperatures and pressures. It is established that for all temperatures in the range 300-900 K and for all pressures less than 500 bar, the hydrogen is dissociated and chemically adsorbed on the platinum surface very effectively, but surface site occupation by hydrogen on attached CNT surface is rather small. But if CNT vacancies are present in the tube structure and the temperature is lower then 450 K, hydrogen atoms can be adsorbed effectively enough on these vacancies. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Churilov G. N., Kuzubov A.A., Serjantova M.V.
Заглавие : Ab-initio investigation of hydrogen absorption by magnesium nanoparticles
Коллективы : "Carbon Nanomaterials in Clean-Energy Hydrogen Systems", national conference
Место публикации : 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. - С. 603-610. - (SNATO Science for Peace and Security Series Subseries: NATO Science for Peace and Security Series C: Environmental Security). - ISBN 1874-6519, DOI 10.1007/978-1-4020-8898-8_75
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sadreev A. F.
Заглавие : Ab-initio investigation of thermoactivated directional transport of hydrogen molecules inside narrow carbon nanotubes
Место публикации : Phys. Status Solidi B. - 2009. - Vol. 246: 23rd Winterschool on Electronic Properties of Novel Materials (MAR 14, 2009, Kirchberg, GERMANY), Is. 11. - P.2598-2601. - ISSN 0370-1972, DOI 10.1002/pssb.200982285
Примечания : Cited References: 21. - A.S.Fedorov thanks the Institute of Computer Modeling (Krasnoyarsk, Russia) and the Joint Supercomputer Center (Moscow) for an assistence in quantum chemical calculations.
Предметные рубрики: DIFFUSION
ENERGY
Аннотация: Using the pseudopotential DFT and the empirical potential methods we calculate the potential acting to the hydrogen molecules in narrow single-wall carbon nanotubes (SWCNT) (6,0),(7,0) and (3,3). The potential forms a goffered potential surface and can be approximated as V(z, r, phi) approximate to V(0) sin(2 pi z/a) + V(r). We show that in these SWCNTs transport of molecules is given mainly by thermoactivated hoppings between minima of the periodic potential along the tube axis. Taking into account that hydrogen density distribution inside nanotube is stationary and assuming the temperature is changed linearly along the SWCNT length we show that the H(2) density is sufficiently variated, especially for the case of (6,0)SWCNT where the density on both SWCNT ends are different at similar to 30 times when the temperature is changed along the SWCNT from 300K to 1200K. Suppose that H2 molecules can penetrate in the both open SWCNT ends, the molecules would move in the direction of the temperature decreasing. This effect may be used potentially to build up a molecular pump driven by the temperature gradient along narrow nanotube. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A.S., Sorokin P.B., Kuzubov A. A.
Заглавие : Ab-initio study of hydrogen chemical adsorption on the platinum surface/carbon nanotube join system
Место публикации : Physica status solidi B - Basic Solid State Physics. - 2008. - Vol. 245, № 8. - С. 1546-1551
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bolotskikh L. T., Popov A. K.
Заглавие : Amplified phase-conjugate reflection of lambda = 10.51 MU-M radiation in gaseous SF6
Разночтения заглавия :авие SCOPUS: Amplified phase-conjugate reflection of λ=10.51 μm radiation in gaseous SF6
Место публикации : Appl. Phys. B. - 1983. - Vol. 31, Is. 3. - P.191-192. - ISSN 0721-7269, DOI 10.1007/BF00688842
Примечания : Cited References: 7
Ключевые слова (''Своб.индексиров.''): 42.65--lasers, carbon dioxide--sulfur compounds--sulfur hexafluoride--laser beams
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bulina N. V., Lopatin V. A., Vnukova N. G., Osipova I. V., Churilov G. N., Krtschmer W.
Заглавие : Arc synthesis of silicon-doped heterofullerenes in plasma at atmospheric pressure
Место публикации : Fullerenes Nanotubes and Carbon Nanostructures: Marcel Dekker Inc., 2007. - Т. 15, № 5. - С. 395-400. - ISSN 1536-383X, DOI 10.1080/15363830701512229. - ISSN 1536-4046(eissn)
ГРНТИ : 31
РИНЦ
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sorokin P. B., Fedorov A. S., Fedorov D. G., Maeda Y.
Заглавие : Band-gap unification of partially Si-substituted single-wall carbon nanotubes
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2006. - Vol. 74, Is. 24. - Ст.245417. - ISSN 1098-0121, DOI 10.1103/PhysRevB.74.245417
Примечания : Cited References: 72
Предметные 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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