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This article is cited in 6 scientific papers (total in 6 papers)
CHEMISTRY AND MATERIAL SCIENCE
Crystalline structure and properties of diamond-like materials
E. A. Belenkova, M. M. Brzhezinskayab, V. A. Greshnyakova a Chelyabinsk State University, Bratiev Kashirinykh, 129, Chelyabinsk, 454001, Russia
b Helmholtz-Zentrum Berlin füur Materialien und Energie, Albert-Einstein-Strasse, 15, Berlin, 12489, Germany
Abstract:
Using density functional theory, the structures and properties of carbon diamond-like phases, all of whose atoms occupy equivalent crystallographic positions, were studied. Structures of these phases were obtained by linking or superposing ofcarbon clusters. It was found that thirteen such phases can exist. The calculated structural characteristics and properties (density, cohesive energy, bandgap, bulk modulus, hardness, and x-ray diffraction pattern) of the diamond-like phases under study differ significantly from respective parameters of cubic diamond.
Keywords:
Diamond crystal, diamond-like carbon, fullerenes, modeling.
Received: 18.09.2016 Revised: 21.11.2016
Citation:
E. A. Belenkov, M. M. Brzhezinskaya, V. A. Greshnyakov, “Crystalline structure and properties of diamond-like materials”, Nanosystems: Physics, Chemistry, Mathematics, 8:1 (2017), 127–136
Linking options:
https://www.mathnet.ru/eng/nano18 https://www.mathnet.ru/eng/nano/v8/i1/p127
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