A tight-binding molecular dynamics study of NimSin binary clusters

被引：24
|
作者：
Andriotis, AN
Menon, M
Froudakis, GE
Fthenakis, Z
Lowther, JE
机构：
[1] Inst Elect Struct & Laser, Fdn Res & Technol Hellas, Iraklion 71110, 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, Iraklion 71409, Greece
[5] Univ Crete, Dept Phys, Iraklion 71409, Greece
[6] Univ Witwatersrand, Dept Phys, Johannesburg, South Africa
来源：
CHEMICAL PHYSICS LETTERS | 1998年 / 292卷 / 4-6期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/S0009-2614(98)00665-4
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：
A transferable tight-binding parametrization of the Ni-Si interactions, from small binary NimSin clusters to bulk NiSi2, is presented within a minimal parameter basis. The data base for fitting the parameters is obtained from (i) ab initio results for the NiSi dimer obtained using the density functional method and the single, double and triple coupled clusters method, and (ii) band structure results for the bulk NiSi2. The parametrization is incorporated into the tight-binding molecular dynamics scheme to study medium size NimSin, clusters. Our results are in very good agreement with experiment. (C) 1998 Published by Elsevier Science B.V. All rights reserved.
引用
收藏
页码：487 / 492
页数：6
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