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Tight-binding molecular dynamics study of heteronuclear systems:: Application to SimGen clusters

被引：11
作者：
Andriotis, AN
Menon, M
Froudakis, GE
机构：
[1] Fdn Res & Technol Hellas, Inst Elect Struct & Laser, Heraklion 71110, Crete, Greece
[2] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA
[3] Univ Kentucky, Ctr Computat Sci, Lexington, KY 40506 USA
[4] Univ Crete, Dept Chem, Heraklion 71409, Crete, Greece
来源：
JOURNAL OF CLUSTER SCIENCE | 1999年 / 10卷 / 04期
基金：
美国国家科学基金会;
关键词：
clusters; compound/heteronuclear clusters; SimGen clusters;
D O I：
10.1023/A:1021909225614
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The structural properties of SimGen clusters are investigated using both the tight-binding molecular dynamics (TBMD) and the ab initio simple and triple-coupled clusters [CCSD(T)] as well as the MP2/6-311G* methods. The TBMD scheme uses a minimal parameter basis and is formulated for heteroatomic systems. Excellent agreement is obtained between these methods, indicating transferability for the TBMD formulation.
引用
收藏
页码：549 / 556
页数：8
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