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化学学报
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化学学报 ›› 1993, Vol. 51 ›› Issue (5): 417-423.    下一篇

研究论文

氢原子在Ni(100), Ni(111)和Ni(110)面上吸附扩散势能面的结构

王泽新;郝策;张积树;韩恩山;陈宗淇   

  1. 青岛化工学院应用化学系
  • 发布日期:1993-05-15

The structures of potential energy surfaces for a hydrogen atom adsorbing and diffusing on Ni(100), Ni(111) and Ni(110) surfaces

WANG ZEXIN;HAO CE;ZHANG JISHU;HAN ENSHAN;CHEN ZONGQI   

  • Published:1993-05-15

PDF

553

被引次数

65

本文构造了氢-镍相互作用的5参数Morse势, 用经典的对势方法研究氢原子在Ni(100), Ni(111)和Ni(110)面上的吸附和扩散, 得到氢原子在三个表面上的吸附位、吸附几何、结合能及本征振动等数据, 和实验结果符合得很好。同时, 系统地研究了三个体系的吸附扩散势能面结构。

关键词: 镍, 氢, 扩散, 表面吸附, 势能面

A 5-parameter Morse interaction potential was constructed for atomic H on Ni. The adsorption and diffusion of a H atom on Ni (100), (111), and (110) surfaces were studied by using a classical pair potential. Characteristic data were obtained for adsorption sites and geometries, binding energies, and eigen vibrations, etc., of a H atom on Ni (100), (111), and (110) surfaces which agree with experimental values. The structures of the potential energy surfaces for these systems were studied systematically.

Key words: NICKEL, HYDROGEN, DIFFUSION, SURFACES ADSORPTION, POTENTIAL ENERGY SURFACES

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