An ab initio study of the structure of the MoC4 cluster

被引：0

作者：

Li, BL ^{[1
]}

Cao, Y ^{[1
]}

Feng, JW ^{[1
]}

机构：

[1] SUZHOU UNIV,DEPT CHEM,SUZHOU 215006,PEOPLES R CHINA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1997年 / 407卷 / 2-3期

基金：

中国国家自然科学基金;

关键词：

ab initio; MoC4; cluster; electronic structure; geometric isomerism; METALLO-CARBOHEDRENES; ELECTRONIC-STRUCTURES; GEOMETRIC STRUCTURE; TI8C12; STABILITY; METALLOCARBOHEDRENES;

D O I：

10.1016/S0022-2860(96)09728-1

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：

The geometric and electronic structure of the MoC4 cluster are restudied by using the GAUSSIAN 92 suites of ab initio programs. A number of possible isomeric structures are examined. The most stable structure is found to be a planar structure, where four C atoms form a semicyclic structure, Mo bounds to four C atoms. The theoretical calculations could interpret experimental results. The electronic structures of this planar structure in the neutral and anionic states are presented. (C) 1997 Elsevier Science B.V.

引用

页码：149 / 153

页数：5

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