Novel carbon diamond-like phases LA5, LA7 and LA8

作者：Belenkov Evgeny A^*; Brzhezinskaya Maria M; Greshnyakov Vladimir A

来源：Diamond and Related Materials, 2014, 50: 9-14.

DOI：10.1016/j.diamond.2014.08.012

• Diamond crystal
• Diamond-like carbon
• Mechanical properties
• Electronic states

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 (I4(1)/amd) diamond-like 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 angstrom, b = 5.024 angstrom, and c = 4.349 angstrom for LA5 phase; a = 4.942 angstrom, b = 4.808 angstrom, and c = 4.390 angstrom for LA7 phase; and a = 4.906 angstrom and c = 4.960 angstrom 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.

• 出版日期2014-11