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  Belenkov, E.; Brzhezinskaya, M.; Greshnyakov, V.: Novel carbon diamond-like phases LA5, LA7 and LA8. Diamond and Related Materials 50 (2014), p. 9-14

10.1016/j.diamond.2014.08.012

Abstract:
In this work, the structure and properties of seven diamond-like carbon phases obtained by linking the graphene layers were calculated using DFT and PM3 methods. The LA5 (Cmca), LA7 (Cmcm), and LA8 (I41/amd) diamondlike phases were predicted and studied in this work for the first time. Values of the unit cell parameters of the predicted phases are: a = 4.337 Å, b = 5.024 Å, and c = 4.349 Å for LA5 phase; a = 4.942 Å, b = 4.808 Å, and c = 4.390 Å for LA7 phase; and a = 4.906 Å and c = 4.960 Å for LA8 phase. For these LA5, LA7, and LA8 phases, various structure characteristics, densities, cohesive energies, bulk moduli, electronic densities of states and X-ray patterns were calculated. The comparative analysis showed that the diamond-like phase properties depend on the extent of their structure deformation relative to the cubic diamond structure.