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538.915
Т 33


    Теоретическое исследование влияния деформации на электронную структуру монослоя гексагонального нитрида бора / М . В. Сержантова, А. А. Кузубов, А. С. Федоров [и др.] // Вестник Сибирского государственного аэрокосмического университета им. академика М.Ф. Решетнева. - 2011. - № 3. - С. 150-155 . - ISSN 1816-9724
   Перевод заглавия: Theoretical study of the influence of deformation on the electronic structure of a hexagonal boron nitride monolayer

ГРНТИ	29.19
УДК	538.915

Рубрики:

Кл.слова (ненормированные):
адатомы -- adatoms -- hexagonal boron nitride monolayer (h-bn) -- density functional theory (dft) -- electronic structure -- vacancies -- монослой гексагонального нитрида бора (h-bn) -- теория функционала плотности (dft) -- электронная структура -- вакансии
Аннотация: Работа посвящена исследованию влияния деформации на электронную структуру и свойства монослоя гексагонального нитрида бора, а также изучению поведения адатомов бора и азота на поверхности монослоя.
Work is devoted research of influence of deformation on electronic structure and properties of a monolayer hexagonal boron nitride, and also to behavior studying adatoms of boron and nitrogen on a monolayer surface.

РИНЦ
Держатели документа:
Институт физики имени Л. В. Киренского Сибирского отделения Российской академии наук
Институт цветных металлов и материаловедения Сибирского федерального университета
Сибирский государственный технологический университет

Доп.точки доступа:
Сержантова, Мария Викторовна; Serzhantova M.V.; Кузубов, Александр Александрович; Kuzubov, A. A.; Федоров, Александр Семенович; Fedorov, A. S.; Томилин, Феликс Николаевич; Tomilin, F. N.; Краснов, Павел Олегович; Krasnov P. O.
}
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Vacancies influence on elastic properties of graphene and their migration rate under deformation / A. S. Fedorov, D. A. Fedorov, N. S. Eliseeva, A. A. Kuzubov // Joint International Conference "Advanced Carbon Nanostructures" (ACN 2011) : Abstracts. - 2011. - Ст. P1.09. - P78. - Библиогр.: 4

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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Eliseeva, N. S.; Kuzubov, A. A.; "Advanced Carbon Nanostructures", Joint International Conference(2011 ; July ; 4-8 ; St Petersburg)
}
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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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Theoretical study of the magnetic properties of ordered vacancies in 2D hexagonal structures: Graphene, 2D-SiC, and h-BN / N. S. Eliseeva [et al.] // JETP Letters. - 2012. - Vol. 95, Is. 11. - P. 555-559, DOI 10.1134/S0021364012110045. - Cited References: 29 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   METALS
   TRANSITION
   DEFECTS
   STATE
Аннотация: The magnetic properties of vacancies in 2D hexagonal structures-graphene and 2D-SiC and h-BN monolayers-have been studied. It has been found that a local magnetic moment exists in all listed systems in the presence of vacancies. However, in 2D hexagonal silicon carbide, the local magnetic moment appears only in the presence of silicon vacancy. In addition, the effect of the distance between vacancies in a monolayer on transitions between the ferromagnetic and antiferromagnetic states has been revealed.

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Публикация на русском языке Теоретическое исследование магнитных свойств упорядоченных вакансий в 2D гексагональных структурах: графен, 2D-SiC, h-BN [Текст] / Н. С. Елисеева [и др.] // Письма в Журн. эксперим. и теор. физ. : Наука, 2012. - Т. 95 Вып. 11/12. - С. 633-637

Держатели документа:
[Eliseeva, N. S.
Kuzubov, A. A.
Ovchinnikov, S. G.
Serzhantova, M. V.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
[Kuzubov, A. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Ovchinnikov, S. G.
Tomilin, F. N.
Fedorov, A. S.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Fedorov, A. S.] Moscow State Univ Econ Stat & Informat, Krasnoyarsk Branch, Krasnoyarsk 660012, Russia

Доп.точки доступа:
Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Serzhantova, M. V.; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович
}
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Theoretical study of the influence of vacancies on the electronic structure of a hexagonal boron nitride monolayer / M. V. Serzhantova [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 112, Is. 4. - P. 664-667, DOI 10.1134/S1063776111030150. - Cited References: 19 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TRANSITION
   ALGORITHM
   METALS
   ENERGY
Кл.слова (ненормированные):
Defect type -- Divacancies -- Forbidden band -- Hexagonal boron nitride -- Inhomogeneous distribution -- Nitrogen vacancies -- Spin densities -- Theoretical study -- Vacant levels -- Boron nitride -- Defects -- Deformation -- Density functional theory -- Electronic properties -- Electronic structure -- Magnetic moments -- Monolayers -- Nitrides -- Boron
Аннотация: The influence of boron and nitrogen vacancies and divacancies on the electronic structure of a hexagonal boron nitride h-BN monolayer is studied. In the presence of vacancies in the structure, the introduced states appear in the forbidden band. The position of an introduced state with respect to the upper occupied level and the lower vacant level depends on deformation. Calculations show that, depending on the defect type and the magnitude of the applied deformation, the introduced state can be both localized and not localized on atoms surrounding the defect. When the state is localized in the system, the inhomogeneous distribution of the spin density is observed, resulting in the appearance of the magnetic moment in the system.

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Держатели документа:
[Serzhantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660023, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Krasnov, P. O.
Tomilin, F. N.] Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Siberian Federal University, Krasnoyarsk 660023, Russian Federation
Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation
Siberian State Technological University, Krasnoyarsk 660049, Russian Federation
Kirenskii Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Serzhantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич
}
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Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry / A. A. Kuzubov [et al.] // Comput. Mater. Sci. - 2016. - Vol. 112, Part A. - P. 269-275, DOI 10.1016/j.commatsci.2015.11.002. - Cited References: 39. - The authors would like to thank Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and L.V. Kirensky Institute of Physics of SB RAS, Krasnoyarsk, for providing the access to their supercomputers. This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1500.2014/K). . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   MASSLESS DIRAC FERMIONS
   GRAPHENE
   VACANCIES
   POINTS
   GAS
Кл.слова (ненормированные):
Bigraphene -- Spintronics -- Transition metal -- Adsorption -- Migration
Аннотация: First-row transition metal atoms adsorption on bigraphene monovacancy was studied within the framework of DFT in periodic boundary conditions. Electronic and magnetic properties of composites were analyzed and their potential utilization in spintronics was discussed. Barriers of metal atoms migration from bigraphene surface to the interlayer space through the vacancy were estimated in order to consider both thermodynamic and kinetic aspects of composites experimental preparation. Formation of metal atoms inner-sorbed on bigraphene was found to demand harsh synthesis conditions; whereas outer-sorbed composites demonstrate significantly higher degree of spin polarization which makes them perspective for usage in spintronic devices. © 2015 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; Avramov, P. V.; Аврамов, Павел Вениаминович; Nikolaeva, K. M.; Mikhaleva, N. S.; Kovaleva, E. A.; Kuklin, A. V.; Куклин, Артем Валентинович; Fedorov, A. S.; Федоров, Александр Семенович
}
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Shabanov, V. F.
Mixed crystals of p-dichlorobenzene with p-bromchlorobenzene in the presence of vacancies in the structure / V. F. Shabanov, M. A. Korshunov // Phys. Solid State. - 2000. - Vol. 42, Is. 7. - P. 1277-1279, DOI 10.1134/1.1131376. - Cited References: 8 . - ISSN 1063-7834

РУБ Physics, Condensed Matter

Аннотация: Polarization studies of low-frequency Raman spectra of solid solutions of p-dichlorobenzene with p-bromchlorobenzene (50% p-dichlorobenzene) were carried out. Analysis of the lattice vibration spectra of these mixed crystals shows that vacancies can be present in their structure. The presence of vacancies is responsible for the emergence of additional lines, including those in the 70 cm(-1) region. The calculation of the diffusion activation energy in a mixed crystal proves that its magnitude is determined by the spatial arrangement of p-bromchlorobenzene molecules in the lattice, their orientation relative to parahalides, and (to a lesser extent) temperature variations. (C) 2000 MAIK "Nauka/Interperiodica".

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

Доп.точки доступа:
Korshunov, M. A.; Коршунов, Михаил Анатольевич; Шабанов, Василий Филиппович
}
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Shabanov, V. F.
Migration of molecules in p-bromochlorobenzene with vacancies in its structure / V. F. Shabanov, M. A. Korshunov // Phys. Solid State. - 1998. - Vol. 40, Is. 10. - P. 1664-1666, DOI 10.1134/1.1130630. - Cited References: 8 . - ISSN 1063-7834
Аннотация: Based on polarization measurements of the low-frequency Raman spectra of p-bromochlorobenzene and calculations of the frequency spectra of lattice vibrations by the Dean method it is shown that the structure may contain vacancies. Their presence affects the appearance of additional lines in the low-frequency spectrum, particularly in the vicinity of 70 cm(-1), and their positions depend weakly on the orientational disorder of the molecules with respect to the para substituents. The activation energies for diffusion in a randomly disordered p-bromochlorobenzene crystal with vacancies in the structure is calculated from atom-atom potentials. It is shown that the value of the activation energy varies along a selected direction and depends on the arrangement of the p-bromochlorobenzene molecules with respect to the para substituents, in contrast to the results for ordered p-dibromobenzene and p-dichlorobenzene. (C) 1998 American Institute of Physics. [S1063-7834(98)01410-5].

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Публикация на русском языке Шабанов, Василий Филиппович. Миграция молекул в парабромхлорбензоле при наличии в структуре вакансий [Текст] / В. Ф. Шабанов, М. А. Коршунов // Физ. тверд. тела. - 1998. - Т. 40 Вып. 10. - С. 1835-1838

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

Доп.точки доступа:
Korshunov, M. A.; Коршунов, Михаил Анатольевич; Шабанов, Василий Филиппович
}
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Shabanov, V. F.
Manifestation of vacancies in spectra of low frequencies and the calculations of migration energy in paradichlorobenzene and paradichlorobenzene at different temperatures / V. F. Shabanov, M. A. Korshunov // Fiz. Tverd. Tela. - 1995. - Vol. 37, Is. 11. - P. 3463-3469. - Cited References: 13 . - ISSN 0367-3294

РУБ Physics, Condensed Matter
Рубрики:
CRYSTAL
ALPHA

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Доп.точки доступа:
Korshunov, M. A.; Коршунов, Михаил Анатольевич; Шабанов, Василий Филиппович
}
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10.

Quantum-chemical calculations on the stability and mobility of vacancies in graphene / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2012. - Vol. 86, Is. 7. - P. 1088-1090, DOI 10.1134/S0036024412070126. - Cited References: 18 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TRANSITION
   POINTS
   METALS
   LAYERS
Кл.слова (ненормированные):
graphene -- defects -- quantum-chemical simulation -- deformations
Аннотация: Thermodynamic stabilities of mono- and bivacancies in graphene for deformed and nondeformed lattices are estimated by means of quantum-chemical calculations. Monovacancy hopping constants are evaluated in dependence on the applied uniaxial deformations.

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Публикация на русском языке Квантово-химический расчет стабильности и подвижности вакансий в графене [Текст] / А. М. Кузубов [и др.] // Журн. физ. химии : Наука, 2012. - Т. 86 № 7. - С. 1204-1206

Держатели документа:
[Kuzubov, A. A.
Anan'eva, Yu E.
Fedorov, A. S.
Tomilin, F. N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Tomilin, F. N.
Krasnov, P. O.] 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; Anan'eva, Y. E.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич; Krasnov, P. O.; Краснов, Павел Олегович
}
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