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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Fedorov D. G., Sorokin P. B., Sakai S., Entani S., Ohtomo M., Matsumoto Y., Naramoto H.
Заглавие : Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature
Место публикации : J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P.2003-2008. - ISSN 1948-7185, DOI 10.1021/jz300625t
Примечания : 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.).
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Hu J., Liu X., Yue C. L., Liu J. Y., Zhu H. W., He J. B., Wei J., Mao Z. Q., Antipina, L. Yu., Popov Z. I., Sorokin P.B., Liu T.J., Adams P.W., Radmanesh S. M. A., Spinu L., Ji H., Natelson D.
Заглавие : Enhanced electron coherence in atomically thin Nb3SiTe6
Коллективы : US National Science Foundation [DMR-1205469], NSF EPSCoR Cooperative Agreement [EPS-1003897], Louisiana Board of Regents; US Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-07ER46420], Russian Science Foundation [14-12-01217], Russian Federation [MK-6218.2015.2, 14.Z56.15.6218-MK], Leading Science School program [NSh-2886.2014.2], US Department of Energy, Office of Science, Basic Energy Sciences award [DE-FG02-06ER46337], US National Science Foundation under the NSF EPSCoR Cooperative Agreement [EPS-1003897]
Место публикации : Nat. Phys. - 2015. - Vol. 11, Is. 6. - P.471-476. - ISSN 1745, DOI 10.1038/NPHYS3321. - ISSN 17452481(eISSN)
Примечания : Cited References:38. - The authors are grateful to J. DiTusa for informative discussions. The work at Tulane is supported by the US National Science Foundation under grant DMR-1205469 and the NSF EPSCoR Cooperative Agreement No. EPS-1003897, with additional support from the Louisiana Board of Regents. P.W.A. and T.J.L. acknowledge the support of the US Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-FG02-07ER46420. L.Y.A. and P.B.S. acknowledge the support of the Russian Science Foundation (project #14-12-01217) and are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences and 'Lomonosov' Research Computing Center for the opportunity of using a cluster computer for the quantum-chemical calculations. P.B.S. acknowledges a Grant of the President of the Russian Federation for government support of young PhD scientists MK-6218.2015.2 (project ID 14.Z56.15.6218-MK). Z.I.P. acknowledges the support of the Leading Science School program (No NSh-2886.2014.2). D.N. and H.J. acknowledge support through the US Department of Energy, Office of Science, Basic Energy Sciences award DE-FG02-06ER46337. The work at UNO is supported by the US National Science Foundation under the NSF EPSCoR Cooperative Agreement No. EPS-1003897, with additional support from the Louisiana Board of Regents.
Предметные рубрики: PHONON SCATTERING RATES
WEAK-LOCALIZATION
METAL-FILMS
Аннотация: It is now well established that many of the technologically important properties of two-dimensional (2D) materials, such as the extremely high carrier mobility in graphene(1) and the large direct band gaps in MoS2 monolayers(2), arise from quantum confinement. However, the influence of reduced dimensions on electron-phonon (e-ph) coupling and its attendant dephasing effects in such systems has remained unclear. Although phonon confinement(3-7) is expected to produce a suppression of e-ph interactions in 2D systems with rigid boundary conditions(6,7), experimental verification of this has remained elusive(8). Here, we show that the e-ph interaction is, indeed, modified by a phonon dimensionality crossover in layered Nb3SiTe6 atomic crystals. When the thickness of the Nb3SiTe6 crystals is reduced below a few unit cells, we observe an unexpected enhancement of the weak-antilocalization signature in magnetotransport. This finding strongly supports the theoretically predicted suppression of e-ph interactions caused by quantum confinement of phonons.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B.
Заглавие : Electronic superlattices and waveguides based on graphene: structures, properties and applications
Коллективы :
Разночтения заглавия :авие SCOPUS: Electronic superlattices and waveguides based on graphene: Structures, properties and applications
Место публикации : Phys. Status Solidi B. - Vol. 245, Is. 10. - P.2086-2089. - ISSN 0370-1972, DOI 10.1002/pssb.200879578
Примечания : 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).
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Fedorov D. G., Sorokin P. B., Chernozatonskii L. A., Ovchinnikov S. G.
Заглавие : Quantum dots embedded into silicon nanowires effectively partition electron confinement
Коллективы :
Место публикации : J. Appl. Phys.: AMER INST PHYSICS, 2008. - Vol. 104, Is. 5. - Ст.54305. - ISSN 0021-8979, DOI 10.1063/1.2973464
Примечания : Cited References: 22. - This work was, in part, partially supported by a Core Research for Evolutional Science and Technology (CREST) grant in the area of high performance computing for multi-scale and multiphysics phenomena from the Japan Science and Technology Agency (JST) as well as by the Russian Fund of Basic Researches (Grant No. 05-02-17443) (L.A.C.). One of the authors (P.V.A.) acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute. The geometry of all presented structures was visualized by ChemCraft software. SUP23/SUP L.A.C. acknowledges I. V. Stankevich for help and fruitful discussions. P.B.S. is grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for access to a cluster computer for quantum-chemical calculations.
Предметные рубрики: OPTICAL-PROPERTIES
POROUS SILICON
WIRES
PREDICTION
GROWTH
Ключевые слова (''Своб.индексиров.''): electric currents--electric wire--electronic states--electronic structure--nanostructured materials--nanostructures--nanowires--nonmetals--optical waveguides--plasma confinement--quantum confinement--quantum electronics--semiconducting silicon compounds--silicon--electronic state--band gaps--electron confinements--electronic-structure calculations--embedded structures--quantum confinement effect--quantum dots--semi-empirical methods--silicon nanowires--silicon quantum dots--semiconductor quantum dots
Аннотация: Motivated by the experimental discovery of branched silicon nanowires, we performed theoretical electronic structure calculations of icosahedral silicon quantum dots embedded into pentagonal silicon nanowires. Using the semiempirical method, we studied the quantum confinement effect in the fully optimized embedded structures. It was found that (a) the band gaps of the embedded structures are closely related to the linear sizes of the longest constituting part rather than to the total linear dimension and (b) the discovered atypical quantum confinement with a plateau and a maximum can be attributed to the substantial interactions of near Fermi level electronic states of the quantum dots and nanowire segments. (c) 2008 American Institute of Physics.
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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) : Chernozatonskii L. A., Sorokin P. B., Yakobson B. I.
Заглавие : New boron barrelenes and tubulenes
Место публикации : JETP Letters. - 2008. - Vol. 87, Is. 9. - P.489-493. - ISSN 0021-3640, DOI 10.1134/S0021364008090087
Примечания : Cited References: 21
Предметные рубрики: MOLECULAR-DYNAMICS
NANOTUBES
TRANSITION
SIMULATION
Аннотация: The structure of a new class of boron nanostructures-barrelenes and tubulenes-based on a boron atomic lattice constructed by the alternating B-atomic polygons with central atoms and without them has been proposed and their properties have been described. Ab initio density functional calculations have been performed for the energy and electronic structure of the fullerene-barrelene-nanotube series based on the lowest energy fullerene B-80. It has been shown that the energy and band gap of a barrelene are lower than the respective quantities of the corresponding fullerene and tend to the respective values for nanotubes in the infinite limit. It has been shown that there are isomers of nanotubes of the same type that are significantly different in symmetry and electronic properties: a semiconductor (C-5v symmetry) and a metal (D-5h symmetry).
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P. B., Avramov P. V., Kvashnin A. G., Kvashnin D. G., Ovchinnikov S. G., Fedorov A. S.
Заглавие : Density functional study of 110 -oriented thin silicon nanowires
Разночтения заглавия :авие SCOPUS: Density functional study of 110 -oriented thin silicon nanowires
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2008. - Vol. 77, Is. 23. - Ст.235417. - ISSN 1098-0121, DOI 10.1103/PhysRevB.77.235417
Примечания : Cited References: 38
Предметные рубрики: ELECTRONIC-PROPERTIES
MOLECULAR-DYNAMICS
BUILDING-BLOCKS
QUANTUM WIRES
GROWTH
Аннотация: The electronic band structure and energetic stability of two types of 110 oriented silicon nanowires terminated by hydrogen atoms are studied using the density functional theory. The nanowires truncated from the bulk silicon with [100] and [111] facets and the pentagonal star-shaped nanowires with [111] facets have the lowest cohesive energies, whereas the hexagonal star-shaped ones are the highest in energy. The star-shaped nanowires have the lowest band gaps with direct and indirect transitions for pentagonal and hexagonal types, respectively. Based on the theoretical results, an interpretation of existing experimental data has been provided.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B., Bruning J. W.
Заглавие : Two-dimensional semiconducting nanostructures based on single graphene sheets with lines of adsorbed hydrogen atoms
Место публикации : Appl. Phys. Lett. - 2007. - Vol. 91, Is. 18. - Ст.183103. - ISSN 0003-6951, DOI 10.1063/1.2800889
Примечания : Cited References: 24
Предметные рубрики: CARBON
GAS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Fedorov A. S., Sorokin P. B., Tomilin F. N., Maeda Y.
Заглавие : Density-functional theory study of the electronic structure of thin Si/SiO2 quantum nanodots and nanowires
Место публикации : Phys. Rev. B: AMERICAN PHYSICAL SOC, 2007. - Vol. 75, Is. 20. - Ст.205427. - ISSN 1098-0121, DOI 10.1103/PhysRevB.75.205427
Примечания : Cited References: 63
Предметные рубрики: ERBIUM ION LUMINESCENCE
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
POROUS SILICON
OPTICAL-PROPERTIES
OXIDIZED SI
SEMICONDUCTOR NANOWIRES
PHASE-TRANSFORMATIONS
NANOCRYSTALS
CONFINEMENT
Аннотация: The atomic and electronic structures of a set of proposed pentagonal thin (1.6 nm in diameter) silicon/silica quantum nanodots (QDs) and nanowires (NWs) with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), were studied using cluster B3LYP/6-31G(*) and periodic boundary condition (PBC) plane-wave (PW) pseudopotential (PP) local-density approximation methods. The total density of states (TDOS) of the smallest quasispherical QD (Si-85) corresponds well to the PBC PW PP LDA TDOS of the crystalline silicon. The elongated SiQDs and SiNWs demonstrate the metallic nature of the electronic structure. The surface oxidized layer opens the band gap in the TDOS of the Si/SiO2 species. The top of the valence band and the bottom of conduction band of the particles are formed by the silicon core derived states. The theoretical band gap width is determined by the length of the Si/SiO2 clusters and describes the size confinement effect in the experimental photoluminescence spectra of the silica embedded nanocrystalline silicon with high accuracy.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B., Belova E. E., Bruning J., Fedorov A. S.
Заглавие : Superlattices consisting of "lines" of adsorbed hydrogen atom pairs on graphene
Место публикации : JETP Letters. - 2007. - Vol. 85, Is. 1. - P.77-81. - ISSN 0021-3640, DOI 10.1134/S002136400701016X
Примечания : Cited References: 25
Предметные 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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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B.
Заглавие : Optimization of the calculations of the electronic structure of carbon nanotubes
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2005. - Vol. 47, Is. 11. - P2196-2202. - ISSN 1063-7834, DOI 10.1134/1.2131167
Примечания : Cited References: 19
Предметные рубрики: MOLECULAR-DYNAMICS
ELASTIC PROPERTIES
TUBES
Аннотация: A method is proposed for calculating the electronic structure and physical properties (in particular, Young's modulus) of nanotubes, including single-walled carbon nanotubes. This method explicitly accounts for the periodic boundary conditions for the geometric structure of nanotubes and makes it possible to decrease considerably (by a factor of 10-10(3)) the time needed to calculate the electronic structure with minimum error. In essence, the proposed method consists in changing the geometry of the structure by partitioning nanotubes into sectors with the introduction of the appropriate boundary conditions. As a result, it becomes possible to reduce substantially the size of the unit cell of the nanotube in two dimensions, so that the number of atoms in a new unit cell of the modified nanotube is smaller than the number of atoms in the initial unit cell by a factor equal to an integral number. A decrease in the unit cell size and the corresponding decrease in the number of atoms provide a means for drastically reducing the computational time, which, in turn, substantially decreases with an increase in the degree of partition, especially for nanotubes with large diameters. The results of the calculations performed for carbon and non-carbon (boron nitride) nanotubes demonstrate that the electronic structures, densities of states, and Young's moduli determined within the proposed approach differ insignificantly from those obtained by conventional computational methods. (c) 2005 Pleiades Publishing, Inc.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sorokin P. B., Fedorov A. S., Fedorov D. G., Maeda Y.
Заглавие : Band-gap unification of partially Si-substituted single-wall carbon nanotubes
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2006. - Vol. 74, Is. 24. - Ст.245417. - ISSN 1098-0121, DOI 10.1103/PhysRevB.74.245417
Примечания : Cited References: 72
Предметные рубрики: SILICON-CARBIDE NANOTUBES
DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
ELECTRONIC-STRUCTURE
AB-INITIO
NANORODS
EXCITATIONS
TRANSITION
NANOWIRES
Аннотация: The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the local-density approximation (LDA) plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) single wall carbon nanotubes (SWCNT) results in a band gap minimum (0.27 eV) at similar to 25% of Si concentration. In the Si concentration region of 12-18 %, both types of nanotubes have less than 0.5 eV direct band gaps at the Gamma-Gamma point. The calculation of the chiral (8,2) SWSi0.15C0.85NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by similar to 0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent density functional theory (DFT) calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of the band gaps of all SWCNT species, the large values of Si3p parallel to r parallel to Si3s radial integrals and participation of Si3d states in chemical bonding in both valence and conductance bands.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B., Belova E. E., Bruning J., Fedorov A. S.
Заглавие : Metal-semiconductor (semimetal) superlattices on a graphite sheet with vacancies
Место публикации : JETP Letters. - 2006. - Vol. 84, Is. 3. - P.115-118. - ISSN 0021-3640, DOI 10.1134/S0021364006150033
Примечания : Cited References: 25
Предметные рубрики: PSEUDOPOTENTIALS
FILMS
Аннотация: It has been found that periodically closely spaced vacancies on a graphite sheet cause a significant rearrangement of its electronic spectrum: metallic waveguides with a high density of states near the Fermi level are formed along the vacancy lines. In the direction perpendicular to these lines, the spectrum exhibits a semimetal or semiconductor character with a gap where a vacancy miniband is degenerated into impurity levels.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L. A., Sorokin P. B., Fedorov A. S.
Заглавие : Energy and electronic properties of non-carbon nanotubes based on silicon dioxide
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2006. - Vol. 48, Is. 10. - P2021-2027. - ISSN 1063-7834, DOI 10.1134/S1063783406100337
Примечания : Cited References: 32
Предметные рубрики: MOLECULAR-DYNAMICS
SIO2
Аннотация: The geometric, energy, and electronic characteristics of new non-carbon nanotubes based on silicon dioxide are investigated in the framework of the local electron density functional formalism. Nanotubes are classified according to the type of rolling-up of the SiO2 sheet. It is shown that, among the entire set of considered nanotubes with different symmetries, the (6, 0) nanotubes are energetically more favorable. The densities of states for nanotubes are calculated. It is established that all nanotubes are dielectrics with a wide band gap. The band gap varies over a wide range with a change in the longitudinal strain of the nanotube.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P. B., Fedorov A. S., Chernozatonskii L. A.
Заглавие : Structure and properties of BeO nanotubes
Место публикации : Phys. Solid State: SPRINGER, 2006. - Vol. 48, Is. 2. - P398-401. - ISSN 1063-7834, DOI 10.1134/S106378340602034X
Примечания : Cited References: 15
Предметные рубрики: MOLECULAR-DYNAMICS
Аннотация: The structure of a new non-carbon (beryllium oxide BeO) nanotube consisting of a rolled-up graphene sheet is proposed, and its physical properties are described. Ab initio calculations of the binding energy, the electronic band structure, the density of states, the dependence of the strain energy of the nanotube on the nanotube diameter D, and the Young's modulus Y for BeO nanotubes of different diameters are performed in the framework of the density functional theory (DFT). From a comparison of the binding energies calculated for BeO nanotubes and crystalline BeO with a wurtzite structure, it is inferred that BeO nanotubes can be synthesized by a plasma-chemical reaction or through chemical vapor deposition. It is established that BeO nanotubes are polar dielectrics with a band gap of similar to 5.0 eV and a stiffness comparable to that of the carbon nanotubes (the Young's modulus of the BeO nanotubes Y-BeO is approximately equal to 0.7Y(C), where Y-C is the Young's modulus of the carbon nanotubes). It is shown that, for a nanotube diameter D 1 nm, the (n, n) armchair nanotubes are energetically more favorable than the (n, 0) zigzag nanotubes.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Sorokin P. B.
Заглавие : Density and thermodynamics of hydrogen adsorbed on the surface of single-walled carbon nanotubes
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2006. - Vol. 48, Is. 2. - P402-407. - ISSN 1063-7834, DOI 10.1134/S1063783406020351
Примечания : Cited References: 22
Предметные рубрики: MOLECULAR-DYNAMICS
ROOM-TEMPERATURE
STORAGE
ADSORPTION
H-2
TRANSITIONS
TUBES
Аннотация: A method is proposed for calculating the adsorption of hydrogen in single-walled carbon nanotubes. This method involves solving the Schrodinger equation for a particle (hydrogen molecule) moving in a potential generated by the surrounding hydrogen molecules and atoms forming the wall of the carbon nanotube. The interaction potential for hydrogen molecules is taken in the form of the Silvera-Goldman empirical potential, which adequately describes the experimental data on the interaction between H(2) molecules (including the van der Waals interaction). The interaction of hydrogen molecules with carbon atoms is included in the calculation through the Lennard-Jones potential. The free energy at a nonzero temperature is calculated with allowance made for the phonon contribution, which, in turn, makes it possible to take into account the correlations in the mutual arrangement of the neighboring molecules. The dependences of the total energy, the free energy, and the Gibbs thermodynamic potential on the applied pressure P and temperature T are calculated for adsorbed hydrogen molecules. These dependences are obtained for the first time with due regard for the quantum effects. The pressure and temperature dependences of the hydrogen density m(P, T) are also constructed for the first time.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Kuklin A. V., Lee H., Kovaleva E. A., Sakai S., Entani S., Naramoto H., Sorokin P. B.
Заглавие : Theoretical investigation of the interfaces and mechanisms of induced spin polarization of 1D narrow zigzag graphene- and h-BN nanoribbons on a SrO-terminated LSMO(001) surface
Коллективы : Ministry of Education and Science of the Russian Federation [K2-2015-033]; Russian Science Foundation [14-13-00139]; Japanese Science Foundation (JSPS KAKENHI) [16H3875]
Место публикации : J. Phys. Chem. A: American Chemical Society, 2017. - Vol. 121, Is. 3. - P.680-689. - ISSN 1089-5639, DOI 10.1021/acs.jpca.6b09696
Примечания : Cited References:74. - We acknowledge the Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; the Joint Supercomputer Center of RAS, Moscow; and the ICC of Novosibirsk State University for providing the computing resources. P.B.S. acknowledges the financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST MISiS (No. K2-2015-033). The Russian Science Foundation (Grant No 14-13-00139) supported the work of the Russian team. The Japanese Science Foundation (JSPS KAKENHI, Grant No 16H3875) supported the work of the Japanese team.
Предметные рубрики: HEXAGONAL BORON-NITRIDE
AUGMENTED-WAVE METHOD
GIANT MAGNETORESISTANCE
Аннотация: The structure of the interfaces and the mechanisms of induced spin polarization of 1D infinite and finite narrow graphene- and h-BN zigzag nanoribbons placed on a SrO-terminated La1-xSrxMnO3 (LSMO) (001) surface were studied using density functional theory (DFT) electronic structure calculations. It was found that the pi-conjugated nanofragments are bonded to the LSMO(001) surface by weak disperse interactions. The types of coordination of the fragments, the strength of bonding, and the rate of spin polarization depend upon the nature of the fragments. Infinite and finite graphene narrow zigzag nanoribbons are characterized by the lift of the spin degeneracy and strong spin polarization caused by interface-induced structural asymmetry and oxygen-mediated indirect exchange interactions with Mn ions of LSMO support. Spin polarization changes the semiconducting nature of infinite graphene nanoribbons to half-metallic state with visible spin-up density of states at the Fermi level. The h-BN nanoribbon binding energy is weaker than graphene nanoribbon ones with noticeably shorter interlayer distance. The asymmetry effect and indirect exchange interactions cause spin polarization of h-BN nanoribbon as well with formation of embedded states inside the band gap. The results show a possibility to use one-atom thick nanofragments to design LSMO-based heterostructures for spintronic nanodevices with h-BN as an inert spacer to develop different potential barriers.
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18.

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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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Larionov K. V., Popov Z. I., Vysotin M. A., Kvashnin D. G., Sorokin P. B.
Заглавие : Study of the new two-dimensional compound CoC
Коллективы : Russian Science Foundation [17-72-20223]; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Joint Supercomputer Center, Russian Academy of Sciences
Место публикации : JETP Letters. - 2018. - Vol. 108, Is. 1. - P.13-17. - ISSN 0021-3640, DOI 10.1134/S0021364018130106. - ISSN 1090-6487(eISSN)
Примечания : Cited References: 24. - We are grateful to Prof. Gotthard Seifert, Prof. B.P. Sorokin, and Prof. L.A. Chernozatonskii for the discussion of the results. This work was supported by the Russian Science Foundation (project no. 17-72-20223). The calculations were performed with the use of resources of the Computer Cluster, Materials Modeling and Development Laboratory, National University of Science and Technology MISiS (supported by the Ministry of Education and Science of the Russian Federation, project no. 14.Y26.31.0005), and the Joint Supercomputer Center, Russian Academy of Sciences.
Предметные рубрики: TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
AB-INITIO
DYNAMICS
Аннотация: A novel quasi-two-dimensional monolayer structure with orthorhombic symmetry based on cobalt carbide, o-CoC, has been considered. This structure supplements a recently discovered family of quasi-two-dimensional compounds based on transition metals. The dynamic stability of a monolayer has been demonstrated. Its mechanical and electronic characteristics have been studied.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ларионов, Константин В., Попов З. И., Высотин, Максим Александрович, Квашнин, Дмитрий Геннадиевич, Сорокин, Павел Б.
Заглавие : Исследование нового двумерного соединения CoC
Место публикации : Письма в Журн. эксперим. и теор. физ. - 2018. - Т. 108, Вып. 1. - С. 14-18. - ISSN 0370-274X, DOI 10.1134/S0370274X18130039
Примечания : Библиогр.: 24. - Авторы благодарны за обсуждение полученных результатов проф. Готтхарду Сейферту (Gotthard Seifert), проф. д.ф.-м.н. Сорокину Б.П. и проф. д.ф.-м.н. Л.А. Чернозатонскому. Исследование выполнено за счет гранта Российского научного фонда (проект # 17-72-20223). Расчеты выполнены с использованием ресурсов вычислительного кластера НИТУ “МИСиС”, предоставленного лабораторией “Моделирование и разработка новых материалов” (поддержанный грантом Министерство образования и науки Российской Федерации # 14.Y26.31.0005) и межведомственного суперкомпьютерного центра РАН.
Аннотация: В работе рассмотрена новая монослойная квазидвумерная структура орторомбической симметрии на основе карбида кобальта, o-CoC, дополняющая недавно открытое семейство квазидвумерных соединений на основе переходных металлов. Показана динамическая стабильность монослоя, изучены его механические характеристики и электронные свойства.
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