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1.
Superlattices consisting of
"lines" of adsorbed hydrogen atom pairs on
graphene
/ L. A. Chernozatonskii [et al.]> // JETP Letters. - 2007. -
Vol. 85
,
Is. 1
. - P. 77-81,
DOI
10.1134/S002136400701016X. - Cited References: 25 . - ISSN 0021-3640
РУБ
Physics, Multidisciplinary
Рубрики:
CARBON NANOTUBES
ELECTRON-GAS
GRAPHITE
FILMS
PSEUDOPOTENTIALS
Аннотация:
The structures and electron properties of new superlattices formed on
graphene
by adsorbed hydrogen molecules are theoretically described. It has been shown that superlattices of the (n, 0) zigzag type with linearly arranged pairs of H atoms have band structures similar to the spectra of (n, 0) carbon nanotubes. At the same time. superlattices of the (n, n) type with a "staircase" of adsorbed pairs of H atoms are substantially metallic with a high density of electronic states at the Fermi level and this property distinguishes their spectra from the spectra of the corresponding (n, n) nanotubes. The features of the spectra have the Van Hove form, which is characteristic of each individual superlattice. The possibility of using such planar structures with nanometer thickness is discussed.
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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Humboldt Univ, Inst Math, D-12489 Berlin, Germany
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660049, Russia
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119334, Russian Federation
Institute of Mathematics, Humboldt University of Berlin, Berlin, 12489, Germany
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660049, Russian Federation
Доп.точки доступа:
Chernozatonskii, L. A.; Sorokin, P. B.; Belova, E. E.; Bruning, J.; Fedorov, A. S.; Федоров, Александр Семенович
}
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2.
Chernozatonskii, L. A.
Two-dimensional semiconducting nanostructures based on single
graphene
sheets with lines of adsorbed hydrogen atoms / L. A. Chernozatonskii, P. B. Sorokin, J. W. Bruning> // Appl. Phys. Lett. - 2007. -
Vol. 91
,
Is. 18
. - Ст. 183103,
DOI
10.1063/1.2800889. - Cited References: 24 . - ISSN 0003-6951
РУБ
Physics, Applied
Рубрики:
CARBON
GAS
Кл.слова (ненормированные):
Electronic properties
--
Energy gap
--
Graphite
--
Hydrogen
--
Semiconductor materials
--
Superlattices
--
Electronic spectra
--
Graphene
sheets
--
Quasi-two-dimensional heterostructures
--
Semiconducting nanostructures
--
Nanostructured materials
Аннотация:
It is shown that lines of adsorbed hydrogen pair atoms divide the
graphene
sheet into strips and form hydrogen-based superlattice structures (2HG-SL). We show that the formation of 2HG-SL changes the electronic properties of
graphene
from semimetal to semiconductor. The electronic spectra of "zigzag" (n,0) 2HG-SL is similar to that of (n,0) carbon nanotubes and have a similar oscillation of band gap with n, but with nonzero minimal values. The composite dual-periodic (n,0)+(m,0) 2HG-SLs of zigzag strips are analyzed, with the conclusion that they may be treated as quasi-two-dimensional heterostructures. (C) 2007 American Institute of Physics.
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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Humboldt Univ, Math Inst, D-12489 Berlin, Germany
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosigina St., Moscow 119334, Russian Federation
Siberian Federal University, 79 Svobodny Ave., Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Russian Academy of Sciences, Academgorodok, Krasnoyarsk 660036, Russian Federation
Institute of Mathematics, Humboldt University of Berlin, Berlin 12489, Germany
Доп.точки доступа:
Sorokin, P. B.; Bruning, J. W.
}
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3.
Chernozatonskii, L. A.
Electronic superlattices and waveguides based on
graphene
: structures, properties and applications / L. A. Chernozatonskii, P. B. Sorokin> // Phys. Status Solidi BVol. 245,
Is. 10
. - P. 2086-2089,
DOI
10.1002/pssb.200879578. - Cited References: 21. - We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum-chemical calculations, to I.V. Stankevich, L. Biro and J. Bruning for fruitful discussions. The geometry of all presented structures was visualized by ChemCraft software (http://www.chemcraftprog.com). This work was supported by the Russian Foundation for Basic Research (project no. 08-02-01096). . - ISSN 0370-1972
РУБ
Physics, Condensed Matter
Рубрики:
PSEUDOPOTENTIALS
GAS
Аннотация:
The new class of quasi-2D superlattices based on
graphene
with periodically adsorbed hydrogen pairs was proposed. The ab initio DFT method was used for optimization of the atomic geometry and electronic structure of propose structures. It was found that the superlattices band gap decreases nonmonotonically with distance between hydrogen pairs. Based on these results we hope that the
graphene
superlattices can be promising candidates for various nanotechnological applications especially as elements in nanoelectronic devices. (C) 2008 WILEY-VCH Verlag GmBH & Co. KGaA, Weinheim
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Держатели документа:
[Chernozatonskii, Leonid A.
Sorokin, Pavel B.] Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
[Sorokin, Pavel B.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, Pavel B.] Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosigina st., Moscow 119334, Russian Federation
Siberian Federal University, 79 Svobodny av., Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Доп.точки доступа:
Sorokin, P. B.; Сорокин, Павел Б.
}
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4.
Magnetization of diamond-
graphene
flakes composites / I. A. Denisov, P. I. Belobrov [et al.]> //
Trends in NanoTechnology (TNT 2009). - 2009. - This research was supported by RFBR Grants 07-04-01340-а and 08-02-00259-a, ME&S of RF Grant No. 2.2.2.2/5309 and U.S. CRDF Grant RUX0-002-KR-06/BP4M02.
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Доп.точки доступа:
Denisov, I.A.; Belobrov, P. I.; Белобров, Петр Иванович; Tsegelnik, S.S.; Shaikhutdinov, K. A.; Шайхутдинов, Кирилл Александрович; Znak, D.A.; Balaev, D. A.; Балаев, Дмитрий Александрович; Bayukov, O. A.; Баюков, Олег Артемьевич; Korchagina, S.B.; Petrakovskaya, E. A.; Петраковская, Элеонора Анатольевна; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Volkov, N. V.; Волков, Никита Валентинович; Gordeev, S.K.; Trends in NanoTechnology(2009 ; Sep. 7-11 ; Barcelona, Spain)
}
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5.
Graphene
biribbons: the
features of electronic properties [Text] / L. A. Chernozatonskii, P. B. Sorokin> //
9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009) : July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст. P2.3. - P74
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Доп.точки доступа:
Chernozatonskii, L.A.; Sorokin, P.B.; "Fullerenes and Atomic Clusters", Biennial International Workshop(9 ; 2009 ; JUL)
}
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6.
New carbon materials:
modeling nanotube-
graphene
nanoribbons composites [Text] / L. A. Chernozatonskii, E. F. Sheka [et al.]> //
9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009) : July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст. P2.4. - P75
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Доп.точки доступа:
Chernozatonskii, L.A.; Sheka, E.F.; Sorokin, P.B.; Artukh, A.A.; "Fullerenes and Atomic Clusters", Biennial International Workshop(9 ; 2009 ; JUL)
}
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7.
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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8.
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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9.
Growth of
graphene
on magnetic metal thin films by ultrahigh vacuum chemical vapor deposition [Text] / S. Entani, Y. Matsumoto, M. Ohtomo [et al.]> //
5th International Workshop on Spin Currents. - 2011. - P1-37
Доп.точки доступа:
Entani, S.; Matsumoto, Y.; Ohtomo, M.; Avramov, P.V.; Naramoto, H.; Seiji, Sakai; International Workshop on Spin Currents(5 ; 2011 ; July ; 25-28 ; Sendai)
}
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10.
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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11.
Structure Potential Energy
Surfaces and Electronic States of
Graphene
- and Multigraphene-based 2D Extended Complex Nanocomposites / P. Avramov, S. Sakai, A. A. Kuzubov [et al.]> //
Joint International Conference "Advanced Carbon Nanostructures" (ACN 2011) : Abstracts. - 2011. - Ст. P1.02. - P71
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Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sakai, S.; Kuzubov, A.A.; Entani, S.; Matsumoto, Y.; Naramoto, H.; "Advanced Carbon Nanostructures", Joint International Conference(2011 ; July ; 4-8 ; St Petersburg)
}
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12.
Influence of Size
Effect on the Electronic and Elastic Properties of Diamond Films with Nanometer Thickness / L. A. Chernozatonskii [et al.]> // J. Phys. Chem. C. - 2011. -
Vol. 115
,
Is. 1
. - P. 132-136,
DOI
10.1021/jp1080687. - Cited Reference Count: 37. - Гранты: L.A.C. was supported by the Russian Academy of Sciences, program No. 21 and by the Russian Foundation for Basic Research (project no. 08-02-01096). P.B.S. and B.I.Y. acknowledge support by the Office of Naval Research (MURI project). P.V.A. and P.B.S. also acknowledge the collaborative RFBR-JSPS grant no. 09-02-92107-R Phi. We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum chemical calculations. The geometry of all presented structures was visualized by commercial Chem-Craft software. - Финансирующая организация: Russian Academy of Sciences [21]; Russian Foundation for Basic Research [08-02-01096]; Office of Naval Research (MURI); RFBR-JSPS [09-02-92107-RPhi] . - JAN 13. - ISSN 1932-7447
Рубрики:
REVERSIBLE HYDROGENATION
GRAPHENE
GRAPHANE
Atomic structure
Band gaps
Diamond nanocrystals
Elastic properties
Electronic band structure calculation
Energy stability
Experimental data
Hydrogen atoms
Nanometer thickness
Size effects
Theoretical result
Diamond films
Elasticity
Carbon films
Кл.слова (ненормированные):
Atomic structure
--
Band gaps
--
Diamond nanocrystals
--
Elastic properties
--
Electronic band structure calculation
--
Energy stability
--
Experimental data
--
Hydrogen atoms
--
Nanometer thickness
--
Size effects
--
Theoretical result
--
Diamond films
--
Elasticity
--
Carbon films
Аннотация:
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides, are studied using electronic band structure calculations. It was shown that energy stability linearly increases upon increasing of the thickness of proposed structures. All 2D carbon films display direct dielectric band gaps with nonlinear quantum confinement response upon the thickness. Elastic properties of diamanes reveal complex dependence upon increasing of the number of <111> layers. All theoretical results were compared with available experimental data.
The atomic structure and physical properties of few-layered 〈111〉 oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides, are studied using electronic band structure calculations. It was shown that energy stability linearly increases upon increasing of the thickness of proposed structures. All 2D carbon films display direct dielectric band gaps with nonlinear quantum confinement response upon the thickness. Elastic properties of diamanes reveal complex dependence upon increasing of the number of 〈111〉 layers. All theoretical results were compared with available experimental data. © 2010 American Chemical Society.
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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77251 USA
Rice Univ, Dept Chem, Houston, TX 77251 USA
Technol Inst Superhard & Novel Carbon Mat, Troitsk 142190, Moscow Region, Russia
Russian Acad Sci, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
Доп.точки доступа:
Chernozatonskii, L.A.; Sorokin, P.B.; Kuzubov, A.A.; Kvashnin, A.G.; Kvashnin, D.G.; Avramov, P.V.; Yakobson, B.I.; Sorokin, B.P.
}
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13.
Atomic and Electronic
Structure of
Graphene
- and Multigraphene-based 2D Extended Complex Nanocomposites [Text] / P. Avramov, S. Sakai, S. Entani [et al.]> //
5th International Workshop on Spin Currents. - 2011. - P2-14
Доп.точки доступа:
Avramov, P.; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, H.; Ohtomo, M.; International Workshop on Spin Currents(5 ; 2011 ; July ; 25-28 ; Sendai)
}
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14.
Ab initio LC-DFT
study of
graphene
, multilayer graphenes and graphite / P. V. Avramov [et al.]> // Chem. Phys. Lett. - 2011. -
Vol. 508
,
Is. 1-3
. - P. 86-89,
DOI
10.1016/j.cplett.2011.04.016. - Cited References: 32. - 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. . - ISSN 0009-2614
РУБ
Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
DENSITY
NANORIBBONS
PERFORMANCE
FUNCTIONALS
FULLERENE
COBALT
FILMS
Аннотация:
Atomic structure of
graphene
, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.
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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, Hiroshi
}
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15.
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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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.
Intrinsic edge asymmetry
in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature / P. V. Avramov [et al.]> // J. Phys. Chem. Lett. - 2012. -
Vol. 3
,
Is. 15
. - P. 2003-2008,
DOI
10.1021/jz300625t. - Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.). . - ISSN 1948-7185
РУБ
Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Atomic, Molecular & Chemical + Boron nitride + Density functional theory + Electronic structure + Fluorine +
Graphene
+ Orbital calculations + Quantum chemistry + Silicon carbide
Рубрики:
MOLECULAR-ORBITAL METHOD
WALLED CARBON NANOTUBES
GRAPHENE
NANORIBBONS
ELECTRONIC-STRUCTURE
OPTICAL-TRANSITIONS
SOLIDS
BOND
Aromatic rings
Conical surfaces
Finite length
Fragment molecular orbital methods
Graphene
nanoribbons
Intrinsic curvature
Nanoribbons
Out-of-plane
Structural stress
Кл.слова (ненормированные):
zigzag nanoribbons
--
hexagonal atomic lattices
--
fluorine-terminated
graphene
Аннотация:
The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of
graphene
terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow
graphene
nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.
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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Ohtomo, Manabu
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan
[Sorokin, Pavel B.] Technol Inst Superhard & Novel Carbon Mat, Troitsk 142190, Moscow Region, Russia
Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.; Sorokin, P. B.; Sakai, S.; Entani, S.; Ohtomo, M.; Matsumoto, Y.; Naramoto, H.
}
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18.
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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19.
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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20.
Spectrum of localized
states in
graphene
quantum dots and wires / V. V. Zalipaev [et al.]> // Phys. Lett. A. - 2013. -
Vol. 377
,
Is. 3-4
. - P. 216-221,
DOI
10.1016/j.physleta.2012.11.028 . - ISSN 0375-9601
Кл.слова (ненормированные):
Generalized Bohr-Sommerfeld quantization condition
--
Graphene
--
High-energy eigenstates
--
Semiclassical approximation
--
Tunneling
Аннотация:
We developed semiclassical method and show that any smooth potential in
graphene
describing elongated a quantum dot or wire may behave as a barrier or as a trapping well or as a double barrier potential, Fabry-Perot structure, for 1D Schrodinger equation. The energy spectrum of quantum wires has been found and compared with numerical simulations. We found that there are two types of localized states, stable and metastable, having finite life time. These life times are calculated, as is the form of the localized wave functions which are exponentially decaying away from the wire in the perpendicular direction. В© 2012 Elsevier B.V. All rights reserved.
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Держатели документа:
Univ Loughborough, Dept Math Sci, Loughborough LE11 3TU, Leics, England
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Univ Loughborough, Dept Phys, Loughborough LE11 3TU, Leics, England
Доп.точки доступа:
Zalipaev, V. V.; Maksimov, D. N.; Максимов, Дмитрий Николаевич; Linton, C. M.; Kusmartsev, F. V.
}
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