A modified Stillinger-Weber potential for modelling silicon surfaces

被引：19

作者：

Stephenson, PCL ^{[1
]}

Radny, MW ^{[1
]}

Smith, PV ^{[1
]}

机构：

[1] UNIV NEWCASTLE,DEPT PHYS,CALLAGHAN,NSW 2308,AUSTRALIA

来源：

SURFACE SCIENCE | 1996年 / 366卷 / 01期

基金：

澳大利亚研究理事会;

关键词：

adatoms; computer simulations; low index single crystal surfaces; molecular dynamics; semi-empirical models and model calculations; silicon; surface relaxation and reconstruction; surface structure; morphology; roughness; and topography;

D O I：

10.1016/0039-6028(96)00801-1

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：

The widely used Stillinger-Weber potential for silicon interactions has been modified to provide an accurate description of the Si(111)-(7 x 7) surface including the highly reactive adatom and rest-atom sites. This modified potential also provides a good representation of bulk silicon, and the Si(001)-(1 x 1), Si(001)-(2 x 1), Si(111)-(1 x 1) and Si(111)-(2 x 1) surfaces. Above the melting temperature of 1683 K, however, the original Stillinger-Weber potential is probably superior.

引用

页码：177 / 184

页数：8

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