Duals of Frank-Kasper structures as C, Si and Ge clathrates: energetics and structure

被引:54
作者
O'Keeffe, M [1 ]
Adams, GB
Sankey, OF
机构
[1] Arizona State Univ, Dept Chem, Tempe, AZ 85287 USA
[2] Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA
基金
美国国家科学基金会;
关键词
D O I
10.1080/095008398178219
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The four-connected clathrate structures derived as the duals of some of the tetrahedrally close-packed intermetallic structures (Frank-Kasper structures) are considered as possible structures for elemental C, Si and Ge. The minimum-energy structures are found using empirical potentials. The type II structure is found to have the lowest energy, but other clathrate structures have only a slightly higher energy within a few kT of the energy of the diamond form: Explicit coordinates are given for some Si structures.
引用
收藏
页码:21 / 28
页数:8
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