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

The Structures of Potential Energy Surfaces for a Hydrogen Atom Adsorbing and Diffusing on Ni(100), Ni(111) and Ni(110) Surfaces

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 5-paraments Morse potential of interaction between hydrogen and nickel was constructed, the adsorption and diffusion of a hydrogen on Ni(100), Ni(111) and Ni(110) surfaces were studied by means of the classical pair-potential.The data of the adsorption sites, adsorption geometry, binding energy and eigenvibration etc.for a hydrogen atom on the above surfaces were obtained and are agreement with the experimental results well.Then the structures of potential energy surfaces for the above systems were systematically investigated.