Modelling Cu, Ag and Au surfaces using empirical potentials

被引：19

作者：

Cox, H ^{[1
]}

Liu, XH

Murrell, JN

机构：

[1] Univ Sussex, Sch Chem Phys & Environm Sci, Brighton BN1 9QJ, E Sussex, England

[2] Acad Sinica, Inst Photog Chem, Beijing 10012, Peoples R China

来源：

MOLECULAR PHYSICS | 1998年 / 93卷 / 06期

关键词：

D O I：

10.1080/00268979809482278

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：

Empirical potential energy functions, comprising two-and three-body terms, have been derived for copper, silver and gold. These potentials reproduce the experimental energies and relaxations of the (111), (110) and (100) surfaces of the fee solid, to a high degree of accuracy, and correctly predict the 1 x 2 reconstruction of the (110) surface of gold.

引用

页码：921 / 924

页数：4

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