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.
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页码：149 / 153
页数：5
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