Vol. 8, №1, 2016


Tatiana E. Belenkova, Vladimir M. Chernov, Eugeny A. Belenkov

Chelyabinsk State University, http://www.csu.ru
454001 Chelyabinsk, Russian Federation
belenkova_te@gmail.com, chernov@csu.ru, belenkov@csu.ru

Received 02.06.2016
Abstract. Calculations of the structure and electronic properties for five structural variations of graphane were performed within the framework of density functional theory (DFT) with generalized gradient approximations (DDA). The electron densities of states and band structure of graphene crystals have been calculated. It has been established that the band gap at the Fermi level for graphane polymorphs varies from 5.50 eV to 5.65 eV. Energy sublimation graphane layers with different structure was varying from 11.33 to 11.48 eV/atom.

Keywords: carbon, graphene, crystal structure, polymorphism, first principles calculations

PACS 81.05.ue

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RENSIT, 2016, 8(1):49-54 DOI: 10.17725/rensit.2016.08.049
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