原子H在Cu(100)(111)(110)上的吸附扩散研究

Adsorption and Diffusion Studies of Atomic Hydrogen on Cu(100)(111)(110)

采用 5 MP势方法 ,对原子氢在金属Cu的 3个低指数面上的吸附特性 ,如吸附几何、吸附能、振动频率等以及吸附扩散势能面结构进行了比较系统的研究 ,计算结果显示低温低覆盖条件下 ,氢原子在Cu( 110 )表面上只存在赝式三重位和长桥位吸附态 ,没有短桥位吸附态 ,并且获得了实验和理论的支持 .

The adsorption characteristics of adsorption geometry, binding energy, eigenvalue vibration and so on, and diffusion potential energy surface structures between atomic hydrogen and three low index planes of metal Cu have been systematically studied by means of 5 parameter Morse potential. Calculations reveal that only pseudo threefold hollow site and long bridge site without short bridge site of hydrogen atom on Cu(110) appear under the conditions of low temperature and low coverage, which are supported by experiments and theories.