化学学报 ›› 1997, Vol. 55 ›› Issue (12): 1158-1164. 上一篇    下一篇

研究论文

氢原子在Ru(0001)和Ru(1010)面上吸附扩散势能面的结构

王泽新;张文霞;刁兆玉;李文华;郝策   

  1. 山东师范大学化学系;山东师范大学表面和界面化学研究所;南开大学化学系
  • 出版日期:1997-12-15 发布日期:1997-12-15

Structures of potential energy surfaces for hdyrogen atom adsorbing and diffusing on Ru(0001) and Ru(1010) surfaces

WANG ZEXIN;ZHANG WENXIA;DIAO ZHAOYU;LI WENHUA;HAO CE   

  • Online:1997-12-15 Published:1997-12-15

本文构造了H-Ru相互作用的五参数Morse势,用经典的对势方法研究了氢原子在Ru(0001)和Ru(1010)面上的吸附和扩散,得到了氢原子在两个表面上的吸附位、吸附几何、结合能及本征振动等数据与实验结果符合得很好;同时研究了两个体系的吸附扩散势能面结构。

关键词: 表面结构, 表面化学, 钌, 扩散, 氢原子, 表面吸附, 势能面, 气体-固体相互作用, 山东省自然科学基金, 对势

The 5-parameters Morse potential of interaction between hydrogen and ruthenium was constructed. The adsorption and diffusion of a hydrogen atom on Ru(0001) and Ru(1010) surfaces were studied by means of the classical pair-potential. Data of the adsorption sites, adsorption geometry, binding energy and eigenvibration energy etc. for a hydrogen atom on the above surfaces were obtained. They are in agreement with the experimental results well. Then the structures of potential energy surfaces for the above systems were systematically investigated.

Key words: SURFACE STRUCTURE, SURFACE CHEMISTRY, RUTHENIUM, DIFFUSION, HYDROGEN ATOM, SURFACES ADSORPTION, POTENTIAL ENERGY SURFACES, GAS-SOLID INTERACTIONS

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