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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (17): 1581-1586. 上一篇    下一篇

研究论文

原子氧在Ru低指数面及(1120), (1121)台阶面上的吸附

刁兆玉1，庞雪辉1 2，王泽新*1，郝策3   

  1. (1山东师范大学化学系 济南 250014)
    (2中国海洋大学化学化工学院 青岛 266003)
    (3大连理工大学化学系 大连 116024)
  • 投稿日期:2004-06-14 修回日期:2005-05-10 发布日期:2010-12-10
  • 通讯作者: 王泽新

Adsorption of O Atom on Ru Low Index and (1120),(1121) Stepped Surfaces

DIAO Zhao-Yu1,PANG Xue-Hui1,2,WANG Ze-Xin*1,HAO Ce3   

  1. (1 Department of Chemistry, Shandong Normal University, Jinan 250014)
    (2 College of Chemistry, Ocean University of China, Qingdao 266003)
    (3 Department of Chemistry, Dalian University of Technology, Dalian 116024)
  • Received:2004-06-14 Revised:2005-05-10 Published:2010-12-10
  • Contact: WANG Ze-Xin

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利用原子与表面簇合物相互作用的5参数Morse势方法(简称5-MP)系统地研究了O-Ru低指数面及Ru(1120), (1121)台阶面体系, 获得了吸附几何、结合能、振动频率等临界点特性, 所得相关数据与实验结果非常吻合. 并且通过理论计算及原子吸附态振动指纹的遗传、遗变特性预言了氧原子在Ru(1121)台阶面的吸附. 本文认为氧原子在HCP晶格的金属表面上的吸附倾向于三重位.

关键词: O-Ru体系, 5-MP势, 台阶面, 表面吸附, 振动指纹, 频率

The O-Ru low index surface systems and the Ru(1120), (1121) stepped surface ones were studied by means of the 5-parameter Morse potential theory. The interaction between an adatom and the surface cluster (5-MP), and the correlative data about the adsorption geometry, binding energy, eigenvibration, etc. were obtained, which agree well with the experimental and theoretical results. And what is more, this work predicted the adsorption of O atom on Ru(1121) stepped surface by the theoretical calculation and the inheritance and transformation of the vibration fingerprint property for atomic adsorption state. The factor has also considered that the O atom has the tendency to adsorb at 3-fold site on the HCP crystal.

Key words: O-Ru system, 5-parameter Morse potential, stepped surface, surface adsorption, vibration fingerprint, frequency