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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Minami S., Morokuma K., Irle S., Chernozatonskii L.A.
Заглавие : Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires
Место публикации : J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P.14692-14696. - SEP 9. - ISSN 1932-7447, DOI 10.1021/jp1016399
Примечания : Cited Reference Count: 36. - Гранты: This work was 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) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. S.I. also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27).Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27]
Предметные рубрики: DENSITY-FUNCTIONAL METHODS
GROWTH
EXCHANGE
NANOHELICES
NANOSPRINGS
Ключевые слова (''Своб.индексиров.''): ab initio--atomic structure--chiral complexes--consecutive shifts--dft method--energetic stability--homo-lumo gaps--metastable structures--potential barriers--si atoms--silicon nanowires--unit cell parameters--atoms--chirality--electronic structure--enantiomers--metastable phases--nanowires--stereochemistry--wire--crystal atomic structure
Аннотация: Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 degrees and 3.3 degrees for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4,5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.
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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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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) : 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) : 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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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) : 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 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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10.

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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