氢原子在Cu，Pt（100），（111），（110）面上的吸附扩散势能面结构的研究

构成了Ｈ－ＣＵ，Ｈ－Ｐｔ相互作用的５参数Ｍｏｒｓｅ势，用经典的对势方法研究了氢原子在Ｃｕ（１００），ＣＵ（１１１），ＣＵ（１１０），Ｐｔ（１００），Ｐｔ（１１１），Ｐｔ（１１０）面上的吸附和扩散，得到了氢原子在６个表面上的吸附位、吸附几何、键能及本征振动等数据和实验结果附和得很好。同时系统地研究了６个体系的吸附扩散势能面结构。此外，还重点研究了氢原子在ＣＵ（１００）、Ｐｔ（１１１）两体系的吸附态之间经过渡态扩散的活化能，扩散系数及隧道效应对扩散系数的影响，这些工作都基本上达到预期的结果，证实了所采用的方法的可行性。

Structures of Potential Energy Surfaces for Hydrogen Atom Adsorbing and Diffusing on Cu and Pt (100), (111), (110) Surfaces

The 5-parameter Morse potential of the interaction between hydrogen and copper or between hydrogen and platinum was constructed, and the adsorption and diffusion of a hydrogen on Cu (100), CU (111), CU (110), Pt (100), Pt (111) and Pt (110) surfaces was studied by means of the classical pairpotential. The dare of the adsorption sites, adsorption geometry, binding energy and eigenvibration etc, for a hydrogen atom on the above surfaces were obtained and reed well with the experimental results. Then the structures of potential energy surfaces for the above systems were systematically invertigated. In addition, more attention was paid to the diffusion of hydrogen atom between the adsorption states across the bridge site on the copper (100) and platinum (111 ) surfaces. The activation energy, surface diffusion coefficients and the effect of tunneling were also dealt with. The results were in line with theoretical predictions. And our method proved feasible.