A density functional theory study of germanium Ge11 clusters

被引：3

作者：

Luo, HB

Li, XB

Zhang, QE

Chen, MD ^{[1
]}

Cheng, YK

机构：

[1] Xiamen Univ, Dept Chem, Theoret Chem Studies Ctr, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

[2] Hong Kong Baptist Univ, Dept Chem, Kowloon, Hong Kong, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 674卷 / 1-3期

关键词：

germanium; Ge-11; isomers; B3LYP; density functional theory;

D O I：

10.1016/j.theochem.2004.01.010

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 structures of 11 isomeric germanium Ge-11 clusters have been investigated using the B3LYP-DFT method. An undocumented and energetically most stable isomer is predicted. Clusters derived from bi-capped square antiprism structure have the lowest total energies in general. Results herein give a clearer picture of constructing stable and larger Ge-n clusters (n > 11) for the potential application in the semiconductor industry. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：83 / 86

页数：4

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