氢原子在Ni(100), Ni(111)和Ni(110)面上吸附扩散势能面的结构

本文构造了氢-镍相互作用的5参数Morse势, 用经典的对势方法研究氢原子在Ni(100), Ni(111)和Ni(110)面上的吸附和扩散, 得到氢原子在三个表面上的吸附位、吸附几何、结合能及本征振动等数据, 和实验结果符合得很好。同时, 系统地研究了三个体系的吸附扩散势能面结构。

The structures of potential energy surfaces for a hydrogen atom adsorbing and diffusing on Ni(100), Ni(111) and Ni(110) surfaces

A 5-parameter Morse interaction potential was constructed for atomic H on Ni. The adsorption and diffusion of a H atom on Ni (100), (111), and (110) surfaces were studied by using a classical pair potential. Characteristic data were obtained for adsorption sites and geometries, binding energies, and eigen vibrations, etc., of a H atom on Ni (100), (111), and (110) surfaces which agree with experimental values. The structures of the potential energy surfaces for these systems were studied systematically.