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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 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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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Sorokin P. B., Kvashnin D. G., Avramov P. V., Filicheva J. A., Chernozatonskii L. A.
Заглавие : The theoretical study of elastic properties of 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.17
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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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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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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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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) : 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)
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10.

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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