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Diamond-like phases prepared from graphene layers

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Abstract

The geometrically optimized structure of ten carbon diamond-like phases obtained by crosslinking graphene layers has been calculated using the density functional theory method and the structural parameters, densities, sublimation energies, and densities of electron states have been determined. Bulk moduli of diamond-like phases have been calculated using the PM3 semiempirical quantum-mechanical method. The X-ray powder diffraction patterns have been calculated based on structural parameters. These diffraction patterns can be used to identify new phases.

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Authors and Affiliations

  1. Chelyabinsk State University, ul. Brat’ev Kashirinykh 129, Chelyabinsk, 454001, Russia

    E. A. Belenkov & V. A. Greshnyakov

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  1. E. A. Belenkov
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  2. V. A. Greshnyakov
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Correspondence to E. A. Belenkov.

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Original Russian Text © E.A. Belenkov, V.A. Greshnyakov, 2015, published in Fizika Tverdogo Tela, 2015, Vol. 57, No. 1, pp. 192–199.

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Belenkov, E.A., Greshnyakov, V.A. Diamond-like phases prepared from graphene layers. Phys. Solid State 57, 205–212 (2015). https://doi.org/10.1134/S1063783415010047

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