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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) : Berman G. P., Kolovsky A. R., Zaslavsky G. M.
Заглавие : A non-linear resonance in a system of surface-state electrons bound to the helium surface
Место публикации : Phys. Lett. A. - 1984. - Vol. 105, Is. 9. - P.483-486. - ISSN 0375-9601, DOI 10.1016/0375-9601(84)91042-9
Примечания : Cited References: 24
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Komarov S. A., Scherbinin V. V.
Заглавие : A Surface Wave Excitation by a Finite Phased Plane Waveguide Array with an Impedance Flange
Место публикации : 12th International Conference on Mathematical Methods in Electromagnetic Theory, 2008, Odesa, Ukraine, 2008. pp. 314-316
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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 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) : Ivanova O. S., Lin, Chun-Rong, Edelman I. S., Svetlitsky E. S., Sokolov A. Е., Zharkov S. M., Sukhachev A. L., Vorobyev S. A., Petrov D. A., Lin, En-Szu
Заглавие : Adsorption properties and catalytic activity of Fe3O4-Ag nanostructures
Колич.характеристики :12 с
Место публикации : Appl. Surf. Sci. - 2024. - Vol. 665. - Ст.160236. - ISSN 01694332 (ISSN), DOI 10.1016/j.apsusc.2024.160236. - ISSN 18735584 (eISSN)
Примечания : Cited References: 48. - The work is supported by the Russian Science Foundation (project no. 23-22-10025, https://rscf.ru/project/ 23-22-10025/) and by the Krasnoyarsk Regional Fund of Science and Technology Support. The electron microscopy and EDS investigations were conducted in the SFU Joint Scientific Center. Magnetic investigations were carried out in the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS"
Аннотация: The morphology and magnetic properties as well as adsorption capacity and catalytic activity of Fe3O4-Ag nanoparticles synthesized by the solvothermal method were studied in dependence on the duration of the thermolysis process (3, 6, and 8 h). X-ray diffraction, transmission electron microscopy, and energy-dispersive spectroscopy measurements showed that the morphology of nanoparticles changed strongly as the duration of thermolysis increased. At 6 and 8 h duration, Fe3O4 nanocrystals grow and assemble into porous spherical globules with an Ag core (samples 2 and 3). These samples demonstrate high magnetization value and very low coercivity. The adsorption capacity of nanoparticles was studied with respect to two organic dyes: cationic methylene blue (MB) and anionic Congo red (CR). The particles showed preferential adsorption of the cationic dye. High catalytic activity towards four dyes: MB, methyl orange (MO), CR, and Rhodamine C (RhC) at the presence of NaBH4 is the remarkable property of these samples. The rate constant of the catalytic reaction was 1.4 min−1. Simultaneous exposure of CR and MO dyes to nanoparticles and NaBH4 caused their irreversible 100 % degradation while in the case of MB and RhC, a transition to their leuco form occurred.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gokhfeld D. M.
Заглавие : An extended critical state model: Asymmetric magnetization loops and field dependence of the critical current of superconductors
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 56, Is. 12. - P.2380-2386. - ISSN 1063-7834, DOI 10.1134/S1063783414120129. - ISSN 1090-6460
Примечания : Cited References: 37
Предметные рубрики: CRITICAL-CURRENT DENSITY
HIGH-TEMPERATURE SUPERCONDUCTORS
II SUPERCONDUCTORS
SURFACE-BARRIER
MGB2
TRANSPORT
MOTION
J(C)
PEAK
Аннотация: An extended critical state model has been developed. The model has considered the equilibrium magnetization of a surface layer and the magnetization of the central region of a superconducting sample. The magnetic flux distributions in the sample have been calculated. An analytical dependence of the critical current density on the magnetic field with different behaviors in strong and weak fields has been proposed. A relation of the asymmetry of the magnetization loops and the critical current density to the sample size has been established. The model is applicable to the parameterization of magnetization loops of single-crystal and polycrystalline superconductors.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Serzhantova M. V., Kuzubov A. A.
Заглавие : Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles
Коллективы :
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2008. - Vol. 107, Is. 1. - P126-132. - ISSN 1063-7761, DOI 10.1134/S1063776108070121
Примечания : Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed.
Предметные рубрики: MOLECULAR-DYNAMICS
TRANSITION
METALS
Ключевые слова (''Своб.индексиров.''): adsorption--gas adsorption--hydrogen--light metals--magnesium--nonmetals--hydrogen adsorption--magnesium hydrides--magnesium printing plates
Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Platunov M. S., Varnakov S. N., Zharkov S. M., Bondarenko G. V., Weschke E., Schierle E., Ovchinnikov S. G.
Заглавие : Analysis of the structure and magnetic properties of an interface in multilayered (Fe/Si) N nanostructures with the surface-sensitive XMCD method
Коллективы : Russian Foundation for Basic Research [13-02-01265a, 14-02-31051mol-a]; Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools [NSh- 2886.2014.2]; Presidium of the Russian Academy of Sciences [24.34]; Ministry of Education and Science of the Russian Federation [02.G25.31.0043]
Место публикации : JETP Letters. - 2014. - Vol. 99, Is. 12. - P.706-711. - ISSN 0021-3640, DOI 10.1134/S002136401412011X. - ISSN 1090-6487
Примечания : Cited References: 26. - We are grateful to S.V. Komogortsev for stimulating discussions and to the management of BESSY II, Helmholtz-Zentrum Berlin, for the opportunity of performing experiments at the UE46-PGM1 beamline. This work was supported by the Russian Foundation for Basic Research (project nos. 13-02-01265a and 14-02-31051mol-a), 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), by the Presidium of the Russian Academy of Sciences (program no. 24.34), and by the Ministry of Education and Science of the Russian Federation (state contract no. 02.G25.31.0043 and state task for research at Siberian Federal University in 2014).
Предметные рубрики: RAY CIRCULAR-DICHROISM
YIELD
SPECTRA
Fe
Аннотация: The structural and magnetic properties of (Fe/Si) N nanostructures obtained by successive deposition on the SiO2/Si(100) surface at a temperature of the substrate of 300 K have been studied. The thicknesses of all Fe and Si layers have been determined by transmission electron microscopy measurements. The magnetic properties have been studied by the X-ray magnetic circular dichroism (XMCD) method near the Fe L 3, 2 absorption edges. The orbital (m l ) and spin (m S ) contributions to the total magnetic moment of iron have been separated. The thicknesses of magnetic and nonmagnetic iron silicide on the Si/Fe and Fe/Si interfaces have been determined with the surface sensitivity of the XMCD method and the model of the interface between the nonmagnetic and weakened magnetic phases.
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