Genetic algorithms based structure calculations for hydrogenated silicon clusters

被引：22
|
作者：
Chakraborti, N [1 ]
De, PS
Prasad, R
机构：
[1] Indian Inst Technol, Dept Mat & Met Engn, Kharagpur 721302, W Bengal, India
[2] Indian Inst Technol, Dept Mat & Met Engn, Kanpur 208106, Uttar Pradesh, India
[3] Indian Inst Technol, Dept Phys, Kanpur 208106, Uttar Pradesh, India
来源：
MATERIALS LETTERS | 2002年 / 55卷 / 1-2期
关键词：
genetic algorithms; hydrogenated silicon clusters; tight binding model;
D O I：
10.1016/S0167-577X(01)00612-7
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Biologically inspired genetic algorithms (GAs) were successfully used to determine the ground state structures of a number of Si-H clusters. A quantum mechanics based non-orthogonal tight binding approximation was used to determine the cohesive energies of the configurations and the results are compared with the earlier calculations based upon Simulated Annealing technique and Density Functional theory. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：20 / 26
页数：7
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