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Diamond-like phases formed from fullerene-like clusters

  • Fullerenes
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Abstract

The geometrically optimized structure and properties of thirteen diamond-like carbon phases formed by linking or combining fullerene-like clusters (C4, C6, C8, C12, C16, C24, or C48) have been investigated. Atoms in the structures of these phases are located in crystallographically equivalent positions. The calculations have been performed using the density functional theory in the generalized gradient approximation. The calculated values of the structural characteristics and properties (sublimation energies, bulk moduli, band gaps, X-ray diffraction patterns) of the studied diamond-like phases differ significantly from the corresponding values for cubic diamond.

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  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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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. 11, pp. 2262–2271.

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Belenkov, E.A., Greshnyakov, V.A. Diamond-like phases formed from fullerene-like clusters. Phys. Solid State 57, 2331–2341 (2015). https://doi.org/10.1134/S1063783415110062

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