Duals of Frank-Kasper structures as C, Si and Ge clathrates: Energetics and structure
Duals of Frank-Kasper structures as C, Si and Ge clathrates: Energetics and structure
复制标题
作为 C、Si 和 Ge 包合物的 Frank-Kasper 结构的对偶：能量学和结构
DOI：
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
O. Sankey
中科院分区：
文献类型：
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作者：
M. O'Keeffe;G. Adams;O. Sankey
一些四面体紧密排列的金属间结构（Frank-Kasper结构）的对偶衍生的四连接笼形结构被认为是元素C、Si和Ge的可能结构。最小能量结构是用经验势找到的。发现II型结构具有最低的能量，但其他包合物结构的能量仅略高，在金刚石形式的能量的几kT范围内。给出了一些硅结构的显式坐标。
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 minimumenergy 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.