Ab initio study on Mo2C8 cluster

被引：3

作者：

Ge, MF ^{[1
]}

Feng, JK ^{[1
]}

Huang, XR ^{[1
]}

Yang, C ^{[1
]}

Sun, CC ^{[1
]}

机构：

[1] JILIN UNIV,INST THEORET CHEM,CHANGCHUN 130023,PEOPLES R CHINA

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 264卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(96)01326-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Quantum chemical ab initio method is used to study the geometric and electronic structures of the Mo2C8 cluster. A number of possible isomeric structures are examined. The most stable structure is found to possess C-2h symmetry, where two Mo atoms connect directly each other and each Mo atom connects to four carbon atoms, and this structure can explain the existing experimental results.

引用

页码：139 / 142

页数：4

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