A theoretical investigation of GenSn (n=1-4) clusters

被引：15

作者：

Han, JG ^{[1
]}

Zhang, PF

Li, QX

Gao, H

Cao, GY

Sheng, LS

Zhang, YW

机构：

[1] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Key Lab Struct Bio, Hefei 230026, Peoples R China

[2] Chinese Acad Sci, USTC, Struct Res Lab, Hefei 230027, Peoples R China

[3] Univ Sci & Technol China, Dept Phys Chem, Lab Bond Select Chem, Hefei 230027, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 624卷

基金：

中国国家自然科学基金;

关键词：

a theoretical investigation; electronic structures; stability; GenSn clusters;

D O I：

10.1016/S0166-1280(02)00790-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：

GenSn (n = 1-4) clusters under the constraint of well defined point-group symmetry with spin going from S = 0 to S = 2 are investigated computationally using density functional approach. In particular, geometry optimizations under the constraint of well-defined point-group symmetry are carried out at the MP2 and B3LYP levels employing the LanL2DZ and SDD basis sets, respectively. Equilibrium geometry and stability, along with natural population and enthalpy of reaction, of GenSn (n = 1 4) clusters are calculated and discussed, together with fragmentation energy and dissociation pathway. Equilibrium geometry and enthalpy of reaction of GenSn (n-= 1-4) clusters are in good agreement with the experimental and theoretical data available.. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：257 / 265

页数：9

共 28 条

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