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化学学报
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化学学报 ›› 1997, Vol. 55 ›› Issue (12): 1165-1171. 上一篇    下一篇

研究论文

Li/Li(100)面自扩散体系的理论研究

张文霞;王泽新;迟颜辉;葛晓萍   

  1. 山东师范大学化学系;山东师范大学表面和界面化学实验室;青岛化工学院应用化学系
  • 发布日期:1997-12-15

The theoretical study of the self adsorption and diffusion for the Li/Li(100) surface system with defects

ZHANG WENXIA;WANG ZEXIN;CHI YANHUI;GE XIAOPING   

  • Published:1997-12-15

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517

被引次数

1

本文应用对势方法构造了Li/Li(100)表面缺陷体系的吸附扩散相互作用模型势，考察了各种台阶、扭结、空位等表面缺陷对锂原子表面吸附扩散行为的影响。根据缺陷表面体系结合能和表面扩散活化势垒的结果，提出和分析了捕获能力和捕获网链的概念。

关键词: 活化能, 势垒, 台阶, 结合能, 锂原子, 表面缺陷, 表面吸附, 自扩散, 相互作用模型, 空位扩散

The interaction potential was constructed by means of the pair-potential addition method for theLi/Li(100) system with defects. The adsorption and diffusion of a Li atom on the Li(100) surface with the defects of the terraces, kinks and vacancies etc. were investigated. The concept of the ability and network of the capture was put forward and analysed on the basis of results of the binding energy and activated barrier for the adsorption and diffusion on the surface with the defects.

Key words: ACTIVATION ENERGY, POTENTIAL BARRIER, BENCH, BINDING ENERGY, LITHIUM ATOM, SURFACE DEFECTS, SURFACES ADSORPTION, AUTO DIFFUSION, INTERACTION MODEL, DIFFUSION OF VACANCIES

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