摘要
用分子动力学方法模拟了si(001)表面。提出利用二维偶对相关函数分析方法研究表面层和近表面层原于的行为。硅原子间的相互作用势采用含有两体和三体相互作用的Stilli-anger-Weber势。模拟温度为300K,模拟结果和二维偶对相关函数的分析表明:表面层的大部分原子发生成键,键长为0.24nm;近表面层的其它几层原子仍保持原平面晶格构型。另外,对表面层和近表面层原子的弛豫问题也进行了模拟研究。
Molecular dynamics simulations were performed to obtain the two-dimensional pair correlation functions of Si(001) surface and deeper layers. The atoms interact via a potential developed by Stillinger and Weber, which includes both two-body and three-body contributions. The results show that the atoms in deeper layers still remain at their(001) atomic plane lattice sites, while the atoms in surface layer are rearranged, and a large part of them form bonding and the bond length is 0.2, 40nm. The relaxation problems have also been discussed.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1994年第4期609-615,共7页
Acta Physica Sinica
