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

共 50 条

[31] On excited states of the Au3 cluster:: an ab initio study
Rusakov, Alexander A.
Zaitsevskii, Andrei
CENTRAL EUROPEAN JOURNAL OF PHYSICS, 2008, 6 (04): : 771 - 774
[32] Ab initio study on Mo2C8 cluster
Ge, MF
Feng, JK
Huang, XR
Yang, C
Sun, CC
CHEMICAL PHYSICS LETTERS, 1997, 264 (1-2) : 139 - 142
[33] An Ab Initio Study of Electronic Structure of Lithium Metaborate
Basalaev, Yu. M.
Boldyreva, E. S.
Duginova, E. B.
JOURNAL OF STRUCTURAL CHEMISTRY, 2018, 59 (07) : 1501 - 1506
[34] Ab Initio Electronic Structure Study of α-Zirconium and Hydrogen
Iwasawa, Misako
Ohnuma, Toshiharu
Soneda, Naoki
MATERIALS TRANSACTIONS, 2008, 49 (12) : 2765 - 2769
[35] An Ab Initio Study of Electronic Structure of Lithium Metaborate
Yu. M. Basalaev
E. S. Boldyreva
E. B. Duginova
Journal of Structural Chemistry, 2018, 59 : 1501 - 1506
[36] An ab initio study of cluster-assembled hydrogenated silicon nanotubes
Guo, Lingju
Zheng, Xiaohong
Liu, Chunsheng
Zhou, Wanghuai
Zeng, Zhi
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 982 : 17 - 24
[37] An ab initio study on the structure and conformational stability of bromocyclobutane
Lee, MJ
Lee, CS
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 1998, 19 (02) : 250 - 252
[38] Origin of the Hadzi ABC structure: An ab initio study
Van Hoozen, Brian L., Jr.
Petersen, Paul B.
JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (18):
[39] An ab initio study on the structure and energetics of the ClO hydrates
Galvez, Oscar
Gomez, Pedro C.
CHEMICAL PHYSICS LETTERS, 2007, 448 (1-3) : 16 - 23
[40] An Ab Initio and DFT Study of Structure and Conformers of Glycerol
Navini, Nasim Yousefpour
Shojaei, S. H. Reza
Uyaver, Sahin
FOURTH INTERNATIONAL CONFERENCE OF MATHEMATICAL SCIENCES (ICMS 2020), 2021, 2334

← 1 2 3 4 5 →