Publishing House SB RAS:

Publishing House SB RAS:

Address of the Publishing House SB RAS:
Morskoy pr. 2, 630090 Novosibirsk, Russia

Advanced Search

Journal of Structural Chemistry

2014 year, number 3


E. A. Belenkov, V. A. Greshnyakov
Chelyabinsk State University, Chelyabinsk, Russia
Keywords: simulation, diamond, diamond polymorphs, sublimation energy, bulk modulus, electron density of states, X-ray diffraction pattern


The results of calculations by PM3 and LDA-DFT methods of the structure and properties of six new polymorphic types of diamond, in which all atomic sites are crystallographically equivalent, are presented. The structures of LA5 (Cmca), LA7 (mcm), and LA8 (I41/ amd ) phases are obtained as a result of stitching graphene layers and of CA9 (Fd3m), CA10 (R3m), and CA11 (P63/mmc) phases by stitching fullerene-like clusters. For these phases the geometrically optimized structures are calculated and the structural parameters, density, sublimation energy, bulk modulus, electron density of states, and X-ray diffraction pattern are measured. It is found that the properties of polymorphic types of diamond depend on the degree of their structure deformation in comparison with the cubic diamond structure.