科研之友
微信
新浪微博
Facebook
分享链接
摘要
High pressure phases of boron hydrides B4H10, B4H8 and B4H6 and their stability against dissociation into H and smaller B-H units are reported. Structure predictions based on particle swarm optimization reveal that all the boron hydrides studied show a tendency to separate into smaller structural units at low pressure. Under high pressure, the three-dimensional network in all the stoichiometries selected seems to be the most favourable arrangement. A study of the dissociation of B4H10 reflects an affinity to dissociate into B4H8 and H-2 in all the studied pressure range. Nevertheless, B4H8 does not seem to segregate in the studied pressure range and B4H6 may dissociate at 150 GPa.
- 出版日期2014-1-2
