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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。
In this paper, the 5-parameter Morse potential of hydrogen-nickel interaction has been constructed. The adsorption and diffusion of hydrogen on Ni (100), Ni (111) and Ni Surface adsorption sites, adsorption geometry, binding energy and intrinsic vibration and other data, and the experimental results in good agreement. At the same time, systematically studied adsorption-diffusion potential energy surface structures of three systems.