Tight-binding molecular dynamics study of transition metal carbide clusters

被引：46

作者：

Andriotis, AN

Menon, M ^{[1
]}

Froudakis, GE

Lowther, JE

机构：

[1] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA

[2] Univ Kentucky, Ctr Computat Sci, Lexington, KY 40506 USA

[3] Fdn Res & Technol Hellas, Inst Elect Struct & Laser, Iraklion 71110, Greece

[4] Univ Crete, Dept Chem, Iraklion 71409, Crete, Greece

[5] Univ Witwatersrand, Dept Phys, Johannesburg, South Africa

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 301卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(99)00059-7

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 minimal-parameters basis is used to obtain a transferable tight-binding parametrization of the Ni-C interactions applicable to binary NimCn clusters. The data base for fitting the parameters is obtained from ab initio results for small NimCn, n + m less than or equal to 4, clusters obtained using the density functional method and the single, double and triple coupled-clusters method. The parametrization is incorporated into the tight-binding molecular dynamics scheme to study NimCn clusters of arbitrary sizes and the interaction of Ni with graphite. Our results are in very good agreement with experiment. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：503 / 508

页数：6

共 24 条

[1] A tight-binding molecular dynamics study of NimSin binary clusters [J].