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Possibility of a 2D SiC monolayer formation on Mg(0001) and MgO(111) substrates / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2013. - Vol. 87, Is. 8. - P. 1332-1335, DOI 10.1134/S0036024413080141. - Cited References: 25 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
AB-INITIO
   THIN-FILMS
   NANOTUBES
   ENERGY
Кл.слова (ненормированные):
silicon carbide monolayer -- density functional theory
Аннотация: The geometrical characteristics of a 2D SiC monolayer on Mg(0001) and MgO(111) plates regarded as potential materials for growing two-dimensional silicon carbide were studied. The most favorable positions of the atoms of 2D SiC on the substrates were determined. In the 2D SiC/Mg(0001) system, unlike in 2D SiC/MgO(111), the deviation of the carbon atom from the silicon carbide monolayer was insignificant (0.08 ). Consequently, magnesium can be used as a substrate for growing two-dimensional silicon carbide. The use of MgO(111) is not recommended because of a significant distortion of the 2D SiC surface.

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Публикация на русском языке Возможность образования монослоя 2D SIC на подложках Mg(0001) и MgO(111). - [S. l. : s. n.]

Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk, Russia
Siberian State Univ Technol, Krasnoyarsk, 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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DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures / A. S. Fedorov [et al.] // Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P. 2549-2552, DOI 10.1002/pssb.201200105. - Cited References: 32. - The work was supported by The Ministry of education and science of Russia, project 14.B37.21.0163. The authors express their gratitude to the Joint Supercomputer Center, Russian Academy of Sciences, Moscow and the supercomputer center of the Moscow State University (SKIF-MGU) for the possibility of using their computer clusters to perform all calculations. . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
   INITIO MOLECULAR-DYNAMICS
   AB-INITIO
   DEFECTS
   STATE
   MONOLAYER
   POINTS
Кл.слова (ненормированные):
boron nitride -- carbon silicide -- elastic properties -- graphene -- magnetic properties -- vacancies
Аннотация: Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Fedorov, D. A.] RAS, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
[Eliseeva, N. S.
Serjantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Popov, Z. I.; Попов, Захар Иванович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Eliseeva, N. S.; Serjantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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Theoretical study of the diffusion of lithium in crystalline and amorphous silicon / A. S. Fedorov [et al.] // JETP Letters. - 2012. - Vol. 95, Is. 3. - P. 143-147, DOI 10.1134/S0021364012030058. - Cited References: 28. - We are grateful to the Institute of Computational Modeling, Siberian Branch, Russian Academy of Sciences; the Interdepartmental Supercomputer Center, Russian Academy of Sciences; and the Computer Center, Siberian Federal University, for the use of their computer clusters for performing all calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013). . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
ACCELERATED MOLECULAR-DYNAMICS
   AB-INITIO
   INFREQUENT EVENTS
   SIMULATION
   RELAXATION
   HYDROGEN
   POINTS
   SI
Аннотация: The effect of the lattice deformation on potential barriers for the motion of a lithium atom in crystalline silicon has been studied through ab initio density functional calculations. A new universal method of calculating the diffusion coefficient of an admixture in amorphous solid media through the activation mechanism has been proposed on the basis of these data. The method is based on the calculation of the statistical distribution of potential barriers for the motion of an admixture atom between minima depending on the position of neighboring atoms. First, the amorphous structure, which is generated by annealing from the crystalline structure with vacancies, has been simulated. Then, the statistical distribution of the potential barriers in the amorphous structure for various local environments of the admixture atoms has been calculated by means of linear regression with the parameters determined for barriers in crystalline silicon subjected to different deformations. The diffusion coefficient of the admixture has been calculated from this distribution by using the Arrhenius formula. This method has been tested by the example of crystalline and amorphous silicon with admixture of lithium atoms. The method demonstrates that the diffusion of lithium in amorphous silicon is much faster than that in crystalline silicon; this relation is confirmed experimentally.

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Публикация на русском языке Теоретическое исследование диффузии лития в кристаллическом и аморфном кремнии [Текст] / А. С. Федоров [и др.] // Письма в Журн. эксперим. и теор. физ. : Наука, 2012. - Т. 95 Вып. 3-4. - С. 159-163

Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Ovchinnikov, S. G.] Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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    Photoluminescence tuning via cation substitution in oxonitridosilicate phosphors: DFT calculations, different site occupations, and luminescence mechanisms / G. Li [et al.] // Chem. Mater. - 2014. - Vol. 26, Is. 9. - P. 2991-3001, DOI 10.1021/cm500844v. - Cited References: 62. - The authors would like to thank the Ministry of Science and Technology of Taiwan (Contract No. MOST 101-2113-M-002-014-MY3), the National Synchrotron Radiation Research Center, Taiwan, the National Natural Science Foundation of China (Grant No. NSFC 21301162), and the Fundamental Research Funds for the Central Universities (Grant No. CUG 130402) for financially supporting this research. Victor V. Atuchin gratefully acknowledges the Ministry of Education and Science of the Russian Federation for the financial support. . - ISSN 0897-4756. - ISSN 1520-5002
   Перевод заглавия: Управление фотолюминесценцией посредством замещения катионов в оксонитридосиликатных люминофорах: ТФП вычисления, заселения различных позиций и механизмы люминесценции

РУБ Chemistry, Physical + Materials Science, Multidisciplinary
Рубрики:
LIGHT-EMITTING-DIODES
   HIGH-TEMPERATURE SYNTHESIS
   LED CONVERSION PHOSPHORS
   CRYSTAL X-RAY
   WHITE-LIGHT
   ORDERED DISTRIBUTION
   GREEN PHOSPHOR
   LAYERED OXONITRIDOSILICATE
   REAL STRUCTURE
   AB-INITIO
Аннотация: Tuning and optimizing luminescent properties of oxonitridosilicates phosphors are important for white light-emitting diode (WLED) applications. To improve the color rendering index, correlated color temperature and thermal stability of layer-structured MSi2O2N2:Eu (M = Sr, Ba) phosphors, cation substitutions have been used to adjust their luminescent properties. However, the underlying mechanisms are still unclear. In this research, a series of (Sr1-xBax)Si2O2N2:Eu (0 ≤ x ≤ 1) compounds were prepared by solid-state reaction, after which systematic emission variations were investigated. The crystal structures of (Sr1-xBax)Si2O2N2:Eu (0 ≤ x ≤ 1) are nominally divided into three sections, namely, Phase 1 (0 ≤ x ≤ 0.65), Phase 2 (0.65 x 0.80), and Phase 3 (0.80 ≤ x ≤ 1) based on the X-ray diffraction measurements. These experimental results are further confirmed by optimizing the crystal structure data with first-principle calculations. Continuous luminescence adjustments from green to yellow are observed in Phase 1 with gradual replacement of Sr2+ with Ba2+, and the abnormal redshift is clarified through extended X-ray absorption fine structure analysis. Sr(Eu)-O/N bond length shrinkage in local structure causes the redshift emission, and the corresponding luminescence mechanism is proposed. Controllable luminescence in Phase 2 (from blue to white) and Phase 3 (from cyan to yellowish green) are observed. Based on the high-resolution transmission electron microscopy and selected area electron diffraction analysis, the two kinds of luminescence tuning are attributed to phase segregation. This study serves as a guide in developing oxonitride luminescent materials with controllable optical properties based on variations in local coordination environments through cation substitutions.

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Держатели документа:
Natl Taiwan Univ, Dept Chem, Taipei 106, Taiwan
China Univ Geosci, Fac Mat Sci & Chem, Wuhan 430074, Hubei, Peoples R China
SB RAS, Lab Crystal Phys, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
SB RAS, Lab Opt Mat & Struct, Inst Semicond Phys, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Univ St Andrews, Sch Chem, EaSTCHEM, St Andrews KY16 9ST, Fife, Scotland
Natl Cent Univ, Ctr Neutron Beam Applicat, Zhongli 320, Taiwan
Natl Synchrotron Radiat Res Ctr, Hsinchu 300, Taiwan
Chongqing Univ Posts & Telecommun, Coll Math & Phys, Chongqing 400065, Peoples R China
Novosibirsk State Univ, Lab Semicond & Dielect Mat, Novosibirsk 630090, Russia

Доп.точки доступа:
Li, G.; Lin, C. C.; Chen, W.-T.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Atuchin, V. V.; Chiang, C.-Y.; Zhou, W.; Wang, C.-W.; Li, W.-H.; Sheu, H.-S.; Chan, T.-S.; Ma, C.; Liu, R.-S.
}
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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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    Electronic structure of β-RbNd(MoO4)2 by XPS and XES / V. V. Atuchin [et al.] // J. Phys. Chem. Solids. - 2015. - Vol. 77. - P. 101-108, DOI 10.1016/j.jpcs.2014.09.012. - Cited References: 52. - This study was partially supported by the Ministry of Education and Science of the Russian Federation and RFBR Grant 12-02-90806-mol_rf_nr. . - ISSN 0022-3697
   Перевод заглавия: Электронная структура b-RbNd(MoO4)2, исследованная при помощи РФЭС и РСМА

РУБ Chemistry, Multidisciplinary + Physics, Condensed Matter
Рубрики:
RAY-EMISSION-SPECTROSCOPY
   CRYSTAL-STRUCTURE
   PHOTOELECTRON-SPECTROSCOPY
   LUMINESCENCE PROPERTIES
   VIBRATIONAL PROPERTIES
   PHOTOEMISSION SPECTRA
   OPTICAL-PROPERTIES
   TERNARY MOLYBDATE
   AB-INITIO
   SYSTEM
Кл.слова (ненормированные):
Inorganic compounds -- Chemical synthesis -- Photoelectron spectroscopy -- X-ray diffraction -- Electronic structure
Аннотация: β-RbNd(MoO4)2 microplates have been prepared by the multistage solid state synthesis method. The phase composition and micromorphology of the final product have been evaluated by XRD and SEM methods. The electronic structure of β-RbNd(MoO4)2 molybdate has been studied employing the X-ray photoelectron spectroscopy (XPS) and X-ray emission spectroscopy (XES). For the molybdate, the XPS core-level and valence-band spectra, as well as XES bands representing energy distribution of the Mo 4d- and O 2p-like states, have been measured. It has been established that the O 2p-like states contribute mainly to the upper portion of the valence band with also significant contributions throughout the whole valence-band region. The Mo 4d-like states contribute mainly to a lower valence band portion

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Держатели документа:
SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia
Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia
Novosibirsk State Univ, Lab Semicond & Dielect Mat, Novosibirsk 630090, Russia
Natl Acad Sci Ukraine, Frantsevich Inst Problems Mat Sci, UA-03142 Kiev, Ukraine
SB RAS, Baikal Inst Nat Management, Lab Oxide Syst, Ulan Ude 670047, Russia
SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia
SB RAS, Inst Semicond Phys, Lab Nanodiagnost & Nanolithog, Novosibirsk 630090, Russia

Доп.точки доступа:
Atuchin, V. V.; Khyzhun, O. Y.; Chimitova, O. D.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Gavrilova, T. A.; Bazarov, B. G.; Bazarova, J. G.; Ministry of Education and Science of the Russian Federation; RFBR [12-02-90806-mol_rf_nr]
}
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First-principles calculations of the equations of state and relative stability of iron carbides at the Earth's core pressures / K. D. Litasov [et al.] // Russ. Geol. Geophys. - 2015. - Vol. 56, Is. 1-2. - P. 164-171, DOI 10.1016/j.rgg.2015.01.010. - Cited References:50. - The study was supported by the Russian Science Foundation (grant no. 14-17-00601) and a grant for young scientists from the President of the Russian Federation (MD-500.2013.5) under a project of the Ministry of Education and Science (no. 14.B25.31.0032). The work of S.G. Ovchinnikov and Z.I. Popov was also supported by the Leading Science School program (no. NSh-2886.2014.2). . - ISSN 1068. - ISSN 1878-030X. -

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

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

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

Доп.точки доступа:
Litasov, K. D.; Popov, Z. I.; Попов, Захар Иванович; Gavryushkin, P. N.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Fedorov, A. S.; Федоров, Александр Семенович; Russian Science Foundation [14-17-00601]; Russian Federation under Ministry of Education and Science [MD-500.2013.5, 14.B25.31.0032]; Leading Science School program [NSh-2886.2014.2]
}
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Spectroscopic and computational study of structural changes in γ-LiV2O5 cathodic material induced by lithium intercalation / M. B. Smirnov [et al.] // J. Phys. Chem. C. - 2015. - Vol. 119, Is. 36. - P. 20801-20809, DOI 10.1021/acs.jpcc.5b05540. - Cited References: 36. - This work was supported by the international collaboration program between the Centre National de la Recherche Scientifique (CNRS) of France and the Russian Foundation for Basic Research (RFBR), LIBASTRAM CNRS Project 6094, and RFBR Grant 13-03-91052. . - ISSN 1932-7447

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   LIXV2O5 SYSTEM
   AB-INITIO
   VANADIUM PENTOXIDE
   RAMAN-SPECTROSCOPY
   LI INTERCALATION
   OXIDE
   V2O5
   TRANSITION
   TRANSITION
Аннотация: Structure, electronic states, and vibrational dynamics of γ-LiV2O5 were studied by combined use of quantum-chemical calculations and Raman spectroscopy. The spin-polarized DFT+U calculations correctly mimic the structural changes induced by the Li intercalation into the V2O5 framework. The analysis of the density of electronic states shows that the electrons of Li atoms are transferred to the Vb atoms and are aligned in ferromagnetic order. The charge distribution in the system reflects the change of valence state of the Vb atoms from 5+ to 4+, and it is in line with changes of Vb–O bond lengths. The calculated Raman spectrum of the γ-LiV2O5 structure is in line with the experimental Raman spectra that allows a reliable assignment of all prominent Raman peaks. Comparison of the spectra of γ-LiV2O5 and γ'-V2O5 indicates spectral signatures of structural changes induced by the Li insertion into the γ'-V2O5 lattice. Results of the study present the opportunity of using Raman spectroscopy for characterization of structural modifications of the vanadate framework upon intercalation of guest species.

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Держатели документа:
Faculty of Physics, St. Petersburg State University, Petrodvorets, St. Petersburg, Russian Federation
Ioffe Physical Technical Institute, Polytekhnicheskaya 26, St. Petersburg, Russian Federation
Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, Dubna, Russian Federation
Laboratoire de Spectrochimie Infrarouge et Raman, UMR 8516 CNRS-, Universite de Lille, Sciences et Technologies, Villeneuve dAscq, France
Institut de Chimie et des Materiaux Paris Est, ICMPE/GESMAT, UMR 7182 CNRS-, Universite Paris Est-Creteil, 2 rue Henri Dunant, Thiais, France
Kirensky Institute of Physics, Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Smirnov, M. B.; Roginskii, E. M.; Kazimirov, V. Y.; Smirnov, K. S.; Baddour-Hadjean, R.; Pereira-Ramos, J. P.; Zhandun, V. S.; Жандун, Вячеслав Сергеевич
}
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Mobility of Vacancies under Deformation and Their Effect on the Elastic Properties of Graphene / A. S. Fedorov [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 112, Is. 5. - P. 820-824, DOI 10.1134/S1063776111040042. - Cited References: 35 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
WALLED CARBON NANOTUBES
   INITIO MOLECULAR-DYNAMICS
   AB-INITIO
   GRAPHITE SURFACES
   DEFECTS
   IRRADIATION
   HYDROGEN
   POINTS
Кл.слова (ненормированные):
Ab initio -- Applied strain -- Density-functional methods -- Elastic properties -- Graphene sheets -- Linear dependence -- Potential barriers -- Transition state theories -- Young's Modulus -- Elasticity -- Graphene
Аннотация: The effect of isolated vacancies on the elastic properties of a graphene sheet has been investigated by the ab initio density functional method. An almost inverse linear dependence of the Young's modulus on the concentration of vacancies has been revealed. The height of potential barriers for the motion of vacancies in various directions has been calculated as a function of various independent applied strains. The velocity of vacancies at various temperatures has been calculated as a function of applied strains using the transition state theory. DOI: 10.1134/S1063776111040042

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Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Kuzubov, A. A.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Fedorov, D. A.
Anan'eva, Yu. E.
Eliseeva, N. S.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
ИФ СО РАН
Siberian Branch, Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660028, Russian Federation

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Popov, Z. I.; Попов, Захар Иванович; Anan'eva, Y. E.; Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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10.

Theoretical Study of Vacancies and Adatoms in White Graphene / A. A. Kuzubov [et al.] // JETP Letters. - 2011. - Vol. 93, Is. 6. - P. 335-338, DOI 10.1134/S0021364011060051. - Cited References: 35 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
HEXAGONAL BORON-NITRIDE
   INITIO MOLECULAR-DYNAMICS
   BRILLOUIN LIGHT-SCATTERING
   BN NANOTUBES
   AB-INITIO
   ELASTIC PROPERTIES
   MONOLAYER
   GRAPHITE
   COMPRESSION
   TRANSITION
Аннотация: The stability of the B and N atomic vacancies and divacancies in an h-BN monolayer deformed by 2 and 4% along one of the axes has been investigated. It has been established that the N atomic vacancies are most stable; their concentration is insignificant and does not affect the properties of white graphene. The number of vacancies depends on the mobility of N and B atoms on the layer surface; therefore, the probability of recombination with the vacancies has been estimated. It has been revealed that the energy barrier for the migration of the B and N adatoms is about 0.23 and 1.23 eV, respectively. In view of such a low barrier for the B adatom, this type of adatoms will quite rapidly move over the surface and recombine with vacancies, in contrast to the N adatoms. Therefore, only nitrogen atom vacancies can exist in the h-BN monolayer grown by the methods, where the adatoms could possibly appear on the surface.

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Держатели документа:
[Kuzubov, A. A.
Serzhantova, M. V.
Kozhevnikova, T. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
[Kuzubov, A. A.
Kozhevnikova, T. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Tomilin, F. N.
Kozhevnikova, T. A.] Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk 660028, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Serzhantova, M. V.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич; Kozhevnikova, T. A.
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