摘要
本文采用半经验分子轨道理论方法AMI研究用Si16H21模拟的Si(113)高指数表面及其吸附H原子的体系,得到生成热和表面原子上受力随吸附的变化.从生成热分析得知,Si(113)表面上形成Si─H2吸附比Si─H容易,且为放热吸附;受力分析指出了表面原子再构发生的趋向,而吸附则引起趋向改变.
Abstract A semiemperical molecular orbital method of AMI is employde to study the clean and hydrogen adsorbed Si (113) surfaces using atomic cluster models of Si16H21 and HSi16H21,or H2Si16H21,respectively. The calculations of formation heats suggest that a SiH2 adsorption is easier to be formed than a Si-H adsorption. The forces on surface atoms show the tendencies of the surface atomic reconstructions. With these results,discussions on some recent experimental results and suggestion to the Si (113) surface atomic reconstruction model are also presented.
基金
国家自然科学基金
关键词
氢原子
吸附
硅(113)
半导体
表面
Adsorption
Hydrogen
Mathematical models
Surface properties