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.

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页码：1732 / 1735

页数：4

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