• 文献标题:   Diamond-like phases prepared from graphene layers
  • 文献类型:   Article
  • 作  者:   BELENKOV EA, GRESHNYAKOV VA
  • 作者关键词:  
  • 出版物名称:   PHYSICS OF THE SOLID STATE
  • ISSN:   1063-7834 EI 1090-6460
  • 通讯作者地址:   Chelyabinsk State Univ
  • 被引频次:   18
  • DOI:   10.1134/S1063783415010047
  • 出版年:   2015

▎ 摘  要

The geometrically optimized structure of ten carbon diamond-like phases obtained by crosslinking graphene layers has been calculated using the density functional theory method and the structural parameters, densities, sublimation energies, and densities of electron states have been determined. Bulk moduli of diamond-like phases have been calculated using the PM3 semiempirical quantum-mechanical method. The X-ray powder diffraction patterns have been calculated based on structural parameters. These diffraction patterns can be used to identify new phases.