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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Chernozatonskii L.A., Sheka E.F., Sorokin P.B., Artukh A.A.
Заглавие : New carbon materials: modeling nanotube-graphene nanoribbons composites
Коллективы : "Fullerenes and Atomic Clusters", Biennial International Workshop
Место публикации : 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009): July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст.P2.4. - С. 75
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Chernozatonskii L.A., Sorokin P.B.
Заглавие : Graphene biribbons: the features of electronic properties
Коллективы : "Fullerenes and Atomic Clusters", Biennial International Workshop
Место публикации : 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009): July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст.P2.3. - С. 74
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Sorokin P.B., Avramov P.V., Demin V.A., Chernozatonskii L.A.
Заглавие : Beta-phase silicon nanowires: structure and properties
Коллективы : "Fullerenes and Atomic Clusters", Biennial International Workshop
Место публикации : 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009): July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст.P4.4. - С. 99
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P.B., Kvashnin D.G., Kvashnin A.G., Avramov P. V., Chernozatonskii L.A.
Заглавие : Theoretical study of elastic properties of SiC nanowires of different shapes
Место публикации : J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P.4992-4997. - ISSN 1533-4880, DOI 10.1166/jnn.2010.2424. - ISSN 1533-4899
Примечания : Cited Reference Count: 49. - Гранты: This work was partially supported by JSPS-RFBR collaborative grant 09-02-92107. The electronic structure calculations have been performed on the Joint Supercomputer Centre of the Russian Academy of Sciences. One of the authors (Pavel V. Avramov) acknowledges the encouragement of Professor K. Morokuma, research leader of Fukui Institute, Kyoto University and Dr. Alister Page for kind help and support. The geometry of all structures was visualized by ChemCraft software.SUP53/SUPФинансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
SILICON-CARBIDE
THERMAL-STABILITY
CARBON NANOTUBES
NANORODS
GROWTH
SURFACES
NANOCRYSTALS
POTENTIALS
CONSTANTS
Ключевые слова (''Своб.индексиров.''): silicon carbide--nanowires--elastic properties--dft--molecular mechanics--dft--elastic properties--molecular mechanics--nanowires--silicon carbide--atomic structure--cubic phasis--dft--effective size--elastic properties--sic nanowire--silicon carbide nanowires--theoretical study--wire geometries--young's modulus--crystal atomic structure--density functional theory--elastic moduli--elasticity--molecular mechanics--nanowires--wire--silicon carbide
Аннотация: The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular mechanics. Upon surface relaxation, surface reconstruction led to the splitting of the wire geometry, forming both hexagonal (surface) and cubic phases (bulk). The behavior of the pristine SiC wires under compression and stretching was studied and Young's moduli were obtained. For Y-shaped SiC nanowires the effective Young's moduli and behavior in inelastic regime were elucidated.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P.B., Kvashnin A.G., Kvashnin D.G., Filicheva J.A., Avramov P. V., Chernozatonskii L.A., Fedorov A. S.
Заглавие : Theoretical Study of Atomic Structure and Elastic Properties of Branched Silicon Nanowires
Место публикации : ACS Nano. - 2010. - Vol. 4, Is. 5. - P.2784-2790. - MAY. - ISSN 1936-0851, DOI 10.1021/nn9018027
Примечания : Cited Reference Count: 28. - Гранты: P.B.S. acknowledges partial support by the National Science Foundation grant CMMI-0708096, NIRT. L.A.C. was supported by the Russian Academy of Sciences, program No. 21. P.V.A. and P.B.S. also acknowledge the collaborative RFBR-JSPS Grant No. 09-02-92107-Phi. All calculations have been performed on the Joint Supercomputer Center of the Russian Academy of Sciences. The geometry of all presented structures was visualized by ChemCraft software.Финансирующая организация: National Science Foundation [CMMI-0708096]; NIRT; Russian Academy of Sciences [21]; RFBR-JSPS [09-02-92107-Phi]
Предметные рубрики: ELECTRONIC-PROPERTIES
BUILDING-BLOCKS
NANOCRYSTALS
Ключевые слова (''Своб.индексиров.''): silicon nanowires--elastic properties--molecular mechanics--tersoff potential--elastic properties--molecular mechanics--silicon nanowires--tersoff potential--atomic structure--branch length--elastic properties--interatomic potential--silicon nanowires--tersoff potential--theoretical study--young modulus--carbon nanotubes--elasticity--molecular mechanics--nanowires--stiffness--crystal atomic structure--nanowire--silicon--article--chemical structure--chemistry--conformation--elasticity--mechanical stress--young modulus--elastic modulus--elasticity--models, molecular--molecular conformation--nanowires--silicon--stress, mechanical
Аннотация: The atomic structure and elastic properties of Y-shaped silicon nanowires of "fork"- and "bough"-types were theoretically studied, and effective Young moduli were calculated using Tersoff interatomic potential. The oscillation of fork Y-type branched nanowires with various branch lengths and diameters was studied. In the final stages of the bending, the formation of new bonds between different parts of the wires was observed. It was found that the stiffness of the nanowires is comparable with the stiffness of Y-shaped carbon nanotubes.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P. B., Avramov P.V., Yakobson B.I., Chernozatonskii L.A.
Заглавие : Magnesium Boride Nanotubes: Relative Stability and Atomic and Electronic Structure
Место публикации : J. Phys. Chem. C. - 2010. - Vol. 114, Is. 11. - P.4852-4856. - MAR 25. - ISSN 1932-7447, DOI 10.1021/jp9112014
Примечания : Cited Reference Count: 38. - Гранты: P.B.S. and B.I.Y. acknowledge support by the Basic Energy Sciences division of the Department of Energy, award DE-SC0001479. L.A.C. was supported by the Russian Academy of Sciences, program No. 21. P.V.A ad 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 ChemCraft software (http://www.chemcraftprog.com).Финансирующая организация: Basic Energy Sciences division of the Department of Energy [DE-SC0001479]; Russian Academy of Sciences [21]; RFBR-JSPS [09-02-92107-RPhi]
Предметные рубрики: BORON
PSEUDOPOTENTIALS
FULLERENES
SIMULATION
FORM
Ключевые слова (''Своб.индексиров.''): basic composition--bending behavior--comparative studies--diborides--energy analysis--energy minima--magnesium atom--magnesium boride--mgb2--relative stabilities--semiconducting behavior--small-diameter--staggered configuration--sub-lattices--bending (forming)--borides--boron--electronic properties--electronic structure--energy management--magnesium--nanotubes--density functional theory
Аннотация: A comparative study of file energies and the electronic structure of MgBx nanotubes is performed within the framework of the density functional theory. Different basic compositions (x = 2 for diboride and x = 3 for triboride) and different diameters (3 angstrom D 18 angstrom), as well the exterior, interior, and staggered placement of magnesium atoms, are considered. Energy analysis reveals a nontrivial bending behavior of the MgB2 sheets. such that the tubes with exterior and staggered configurations display the energy minima at certain small diameters (of the boron cage sublattice). The semiconducting behavior of narrow MgB2 nanotubes with exterior Mg position was observed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P.V., Sorokin P.B., Fedorov D.G., Chernozatonskii L.A., Narumi K., Ovchinnikov S.G., Morokuma K.
Заглавие : Quantum dots embedded into silicon nanowires effectively partition electron confinement
Место публикации : J. Appl. Physics. - 2008. - Vol. 104. - С. 054305(6)
РИНЦ
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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., Gordon M.S.
Заглавие : New symmetric families of silicon quantum dots and their conglomerates as a tunable source of photoluminescence in nanodevices
Место публикации : arXiv: Cornell University, 2008. - Ст.0709.2279v1
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sorokin P. B. , Chernozatonskii L. A. , Gordon M. S.
Заглавие : Multiterminal nanowire junctions of silicon: A theoretical prediction of atomic structure and electronic properties
Место публикации : Nano Letters: American Chemical Society, 2007. - Т. 7, № 7. - С. 2063-2067. - ISSN 1530-6984, DOI 10.1021/nl070973y. - ISSN 1530-6992(eissn)
ГРНТИ : 34
РИНЦ
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Sorokin P.B., Chernozatonskii L.A.
Заглавие : The theoretical prediction of new MgB2 nanotubes
Коллективы : "Fullerenes and Atomic Clusters", Biennial International Workshop
Место публикации : 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009): July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст.P4.8. - С. 103
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11.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Sorokin P. B., Chernozatonskii L. A., Yakobson B. I.
Заглавие : Theoretical study of atomic and electronic struc?ture of magnesium diboride single-wall nanotubes
Коллективы : International Winterschool on Electronic Properties of Novel Materials
Место публикации : 23rd International Winterschool on: Electronic Properties of Novel Materials: "Molecular nanostructures": Kirchberg/Tirol, Austria, 7 – 14 March 2009. - С. 155
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P. B., Ovchinnikov S. G., Avramov P. V., Chernozatonskii L.A., Fedorov D.G.
Заглавие : Atypical quantum confinement effect in silicon nanowires
Место публикации : J. Phys. Chem. A. - WASHINGTON: AMER CHEMICAL SOC, 2008. - Vol. 112, Is. 40. - С. 9955-9964. - OCT 9. - ISSN 1089-5639, DOI 10.1021/jp805069b
Примечания : Cited Reference Count: 25. - Гранты: This work was in part partially supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) as well as by Russian Fund of Basic Researches (grant 08-02-01096) (L.A.C.). P.V.A. acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute for Fundamental Chemistry. The geometry of all presented structures was visualized by ChemCraft software.SUP25/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.Финансирующая организация: Japan Science and Technology Agency (JST); Russian Fund of Basic Researches [08-02-01096]
Предметные рубрики: ELECTRONIC-STRUCTURE
OPTICAL-PROPERTIES
SI
DENSITY
WIRES
EXCHANGE
ATOMS
DOTS
Ключевые слова (''Своб.индексиров.''): electric wire--energy gap--gallium alloys--mathematical models--nanostructured materials--nanostructures--nanowires--quantum confinement--quantum electronics--semiconductor quantum dots--silicon--ami methods--band gaps--blue shifts--dinger equations--linear junctions--monotonic decreases--quantum confinement effects--quantum dots--semiempirical--silicon nanowires--system sizes--theoretical models--nanocrystalline silicon--nanowire--quantum dot--silicon--article--chemistry--electron--quantum theory--electrons--nanowires--quantum dots--quantum theory--silicon
Аннотация: The quantum confinement effect (QCE) of linear junctions of silicon icosahedral quantum dots (IQD) and pentagonal nanowires (PNW) was studied using DFT and semiempirical AM1 methods. The formation of complex IQD/PNW structures leads to the localization of the HOMO and LUMO on different parts of the system and to a pronounced blue shift of the band gap; the typical QCE with a monotonic decrease of the band gap upon the system size breaks down. A simple one-electron one-dimensional Schrodinger equation model is proposed for the description and explanation of the unconventional quantum confinement behavior of silicon IQD/PNW systems. On the basis of the theoretical models, the experimentally discovered deviations from the typical QCE for nanocrystalline silicon are explained.
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13.

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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14.

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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15.

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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16.

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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17.

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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18.

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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19.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Demin V. A., Sorokin P. B., Avramov P. V., Chernozatonskii L. A.
Заглавие : Atomic structure and electronic properties of beta-phase silicon nanowires
Коллективы : "Trends in Nanomechanics and Nanoengineering", workshop, Сибирский федеральный университет, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : Workshop "Trends in Nanomechanics and Nanoengineering" : book of abstracts/ предс. сем. K. S. Aleksandrov ; зам. предс. сем.: G. S. Patrin, S. G. Ovchinnikov ; чл. лок. ком.: N. N. Kosyrev, A. S. Fedorov [et al]. - 2009. - P.36
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernozatonskii L.A., Sorokin P.B., Kuzubov A.A., Kvashnin A.G., Kvashnin D.G., Avramov P.V., Yakobson B.I., Sorokin B.P.
Заглавие : Influence of Size Effect on the Electronic and Elastic Properties of Diamond Films with Nanometer Thickness
Место публикации : J. Phys. Chem. C. - 2011. - Vol. 115, Is. 1. - P.132-136. - JAN 13. - ISSN 1932-7447, DOI 10.1021/jp1080687
Примечания : 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]
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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