化学学报 ›› 2004, Vol. 62 ›› Issue (4): 436-441. 上一篇    下一篇

研究简报

原子H在Cu(100)(111)(110)上的吸附扩散研究

王泽新, 张晓明, 庞雪辉   

  1. 山东师范大学化学系, 济南, 250014
  • 收稿日期:2003-04-30 修回日期:2003-10-21 出版日期:2004-02-28 发布日期:2014-01-26
  • 通讯作者: 王泽新,E-mail:wangzexin@sdnu.edu.cn;Tel:0531-6188848 E-mail:wangzexin@sdnu.edu.cn
  • 基金资助:
    山东省自然科学基金(No.Y2002B09)资助项目.

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

WANG Ze-Xin, ZHANG Xiao-Ming, PANG Xue-Hui   

  1. Department of Chemistry, Shandong Normal University, Jinan 250014
  • Received:2003-04-30 Revised:2003-10-21 Online:2004-02-28 Published:2014-01-26

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.

关键词: 5-MP, 表面吸附扩散, 氢-铜表面体系, 势能面结构

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.

Key words: 5-parameter Morse potential, adsorption and diffusion, interactions of hydrogeN2copper, potential energy surface structure