STABILITY, BONDING, AND GEOMETRIC STRUCTURE OF TI8C12, TI8N12, V8C12, AND ZR8C12

被引：76
|
作者：
CHEN, H
FEYEREISEN, M
LONG, XP
FITZGERALD, G
机构：
[1] Cray Research Inc., Eagan, MN 55121
来源：
PHYSICAL REVIEW LETTERS | 1993年 / 71卷 / 11期
关键词：
D O I：
10.1103/PhysRevLett.71.1732
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We investigate the stability, bonding, and geometric structure of recently discovered metallocarbohedrenes by the use of density-functional calculations. It is found that the previously proposed T(h) dodecahedron structure is dynamically unstable. Instead, a new, stable, and more strongly bound structure with D2d symmetry is found. We find strong interactions between C-C and strong Ti-C covalent bonding. The stability of the D2d structure has been verified by calculating vibrational frequencies. The infrared spectrum of the Zr8C12 cluster is predicted.
引用
收藏
页码：1732 / 1735
页数：4
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