najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2017-8-1-127-136najo-800Research ArticleCHEMISTRY AND MATERIALS SCIENCEХИМИЯ И НАУКА О МАТЕРИАЛАХCrystalline structure and properties of diamond-like materialsBelenkovE. A.

129, Chelyabinsk, 454001

belenkov@csu.ruBrzhezinskayaM. M.

Albert-Einstein-Strasse, 15, Berlin, 12489

maria.brzhezinskaya@helmholtz-berlin.deGreshnyakovV. A.

Bratiev Kashirinykh, 129, Chelyabinsk, 454001

greshnyakov@csu.ruChelyabinsk State University, Bratiev KashirinykhRussian FederationHelmholtz-Zentrum Berlin f¨ur Materialien und EnergieGermanyChelyabinsk State UniversityRussian Federation20171308202581127136Copyright © Belenkov E.A., Brzhezinskaya M.M., Greshnyakov V.A., 20252025Belenkov E.A., Brzhezinskaya M.M., Greshnyakov V.A.Belenkov E.A., Brzhezinskaya M.M., Greshnyakov V.A.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/800

Using density functional theory, the structures and properties of carbon diamond-like phases, all of whose atoms occupy equivalent crystallo graphic 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.

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The authors declare that there are no conflicts of interest present.