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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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