高等学校化学学报 ›› 2006, Vol. 27 ›› Issue (2): 297.

• 研究论文 • 上一篇    下一篇

氢原子在Fe低指数面及高指数面(211)上的吸附和振动

丰慧,刁兆玉, 王泽新, 张静   

  1. 山东师范大学化学院, 济南250014
  • 收稿日期:2005-02-28 出版日期:2006-02-10 发布日期:2006-02-10
  • 通讯作者: 王泽新(1944年出生),男,博士,教授,从事表面吸附研究. E-mail: wangzexin@sdnu.edu.cn
  • 基金资助:

    山东省自然科学基金(批准号: Y2002B09)资助

Adsorption and Vibration for H Atom on Fe Low-index and High-index(211) Surfaces

 FENG Hui, DIAO Zhao-Yu, WANG Ze-Xin, ZHANG Jing   

  1. Department of Chemistry, Shangdong Normal University, Jinan 250014, China
  • Received:2005-02-28 Online:2006-02-10 Published:2006-02-10
  • Contact: WANG Ze-Xin, E-mail: wangzexin@sdnu.edu.cn

摘要:

摘要应用原子和表面簇合物相互作用的5参数Morse势方法(5-MP)对H-Fe低指数表面体系及高指数表面体系进行了系统研究, 并获得了吸附位、 吸附几何、 结合能和正则振动频率等全部临界点特性. 理论计算结果表明, 在Fe(100)面, H原子吸附在四重洞位, H-Fe的垂直振动频率为1 009 cm-1; 在Fe(110)和Fe(211)表面, 趋向于吸附在赝式三重位, H-Fe的垂直振动频率分别为1 054和1 046 cm-1; 而在Fe(111)表面最稳定的吸附位是近桥位, 频率为1 030 cm-1.

关键词: H-Fe表面体系; 5-MP势; 表面吸附; 表面振动; H-Fe(211)体系

Abstract:

AbstractThe 5-parameter Morse potential(5-MP) of the interaction between H atom and Fe surface was constructed. The absorption and diffusion of H on Fe low-index surface and Fe(211) high-index surface were investigated with 5-MP in detail. All the critical characteristics of the system were obtained, such as adsorption site, adsorption geometry, binding energy, eigenvalues for vibration, etc. And our calculated results are in good accordance with the experiments. The calculated results show that H atom is located at the fourfold hollow site of the intact Fe(100) surface, the vibrational frequency is 1 009 cm-1; and on Fe(110) and Fe(211) surfaces, H atom trends to occupy quasi-3-fold site without exception, the vibrational frequencies are 1 054 and 1 046 cm-1, respectively. However ,the most stable site on Fe(111) surface is bond site, the vibrational frequency is 1 030 cm-1.

Key words: Keywords H-Fe surface system; 5-MP; Surface adsorption; Surface vibration; H-Fe(211) system

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