Extension of the Brenner empirical interatomic potential to C-Si-H systems

被引：61

作者：

Dyson, AJ ^{[1
]}

Smith, PV ^{[1
]}

机构：

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

来源：

SURFACE SCIENCE | 1996年 / 355卷 / 1-3期

关键词：

alkenes; alkynes; chemisorption; diamond; low index single crystal surfaces; molecular dynamics; silicon;

D O I：

10.1016/0039-6028(96)00004-0

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 Brenner hydrocarbon potential has been parameterized to include interactions with silicon. This extended Brenner (XB) potential gives a good representation of the low-index planes of silicon, as well as small hydrocarbon and silane molecules. Classical molecular dynamics calculations have been performed simulating the chemisorption of hydrocarbon molecules on Si(001).

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页码：140 / 150

页数：11

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