Geometric structures and structural stabilities of neutral sulfur clusters

被引：32
作者：
Chen, MD
Liu, ML
Luo, HB
Zhang, QE
Au, CT [1 ]
机构：
[1] Hong Kong Baptist Univ, Dept Chem, Kowloon, Hong Kong, Peoples R China
[2] Xiamen Univ, Dept Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 548卷
关键词：
sulfur clusters; isomers; molecular graphics; density functional; B3LYP;
D O I：
10.1016/S0166-1280(01)00505-X
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：
We have acquired a total of 68 isomers of sulfur clusters S-n (n = 3-11) based on molecular graphics and then carried out optimizations and vibrational analysis by means of the B3LYP DFT method. Inside these structures, the sulfur atoms could be in one-fold, two-fold and/or three-fold coordination. According to total energies, the isomers have been ranked for stability. Many sulfur clusters are composed of atoms in two-fold mode. Compared to a S-n structure with all atoms in two-fold mode, that with atom(s) in one-fold and three-fold coordinations is higher in energy. It seems that it is difficult for a sulfur cluster to form a cage structure with the involvement of three-fold atom(s) (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：133 / 141
页数：9
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