【摘要】 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.更多还原

【Abstract】 The interaction potential was constructed by means of the pair - potential addition method for the Li/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.更多还原