| Si(001)表面层及近表面层原子行为的分子动力学模拟研究 |
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| 引用本文： | 郏正明,杨根庆,程兆年,柳襄怀,邹世昌. Si(001)表面层及近表面层原子行为的分子动力学模拟研究[J]. 物理学报, 1994, 43(4): 609-615 |
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| 作者姓名： | 郏正明 杨根庆 程兆年 柳襄怀 邹世昌 |
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| 作者单位： | 中国科学院上海冶金研究所离子束开放研究实验室,上海200050 |
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| 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。关键词：
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| 关 键 词： | 硅 表面 势 分子动力学 |
| 收稿时间： | 1993-04-12 |
MOLECULAR DYNAMICS SIMULATION FOR Si(00l) SURFACE |
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| JIA ZHENG-MING,YANG GEN-QING,CHENG ZHAO-NIAN,LIU XIANG-HUAI and ZOU SHI-CHANG. MOLECULAR DYNAMICS SIMULATION FOR Si(00l) SURFACE[J]. Acta Physica Sinica, 1994, 43(4): 609-615 |
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| Authors: | JIA ZHENG-MING YANG GEN-QING CHENG ZHAO-NIAN LIU XIANG-HUAI ZOU SHI-CHANG |
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| Abstract: | 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. |
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