氢原子在Pd[n(100)×(111)]-[011]台阶面上的吸附和扩散

Adsorbtion and Diffusion of a Hydrogen Atom on Pd[n(100)×(111)]-Step Surfaces

采用氢－钯表面的５参数Ｍｏｒｓｅ势，用对势方法研究了氢原子在Ｐｄ［ｎ（１００）×（１１１）］－［０１１］台阶面上的吸附和扩散，获得了氢原子在该台阶面上的吸附位、吸附几何、结合能和本征振动能，并给出氢原子在台阶下四重位的吸附优先于在台阶面上的三重位吸附。计算结果与实验结果符合很好。

The adsorption and diffusion of a hydrogen atom on Pd[n(100)×(111)]-Step Surfaces was studied using the pair-potential method. The data of the adsorption sites,adsorption geometry,binding energy and eigenvibration energy were obtained for a hydrogen atom on the step surface.Calculated results showed that the theoretically determined adsorptionsites of a hydrogen is more consistent with adsorpt ion at four-fold terrace sites and stepsurface than with adsorption at three-fold step sites.They are well agreement with the experimental results. The theoretical analysis also showed that the step of surface affected diffusion of a hydrogen atom on the surface.