Ontology highlight
ABSTRACT:
SUBMITTER: Li D
PROVIDER: S-EPMC4547140 | biostudies-literature | 2015 Aug
REPOSITORIES: biostudies-literature
Li Da D Tian Fubo F Chu Binhua B Duan Defang D Sha Xiaojing X Lv Yunzhou Y Zhang Huadi H Lu Nan N Liu Bingbing B Cui Tian T
Scientific reports 20150824
A systematic computational study on the crystal structure of n-diamond has been performed using first-principle methods. A novel carbon allotrope with hexagonal symmetry R32 space group has been predicted. We name it as HR-carbon. HR-carbon composed of lonsdaleite layers and unique C3 isosceles triangle rings, is stable over graphite phase above 14.2 GPa. The simulated x-ray diffraction pattern, Raman, and energy-loss near-edge spectrum can match the experimental results very well, indicating th ...[more]