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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (14): 1276-1280. 上一篇    下一篇

研究论文

氯原子在Ag低指数面上的吸附位和吸附态

张静1，刁兆玉1，王泽新*1，丰慧1，郝策2   

  1. (1山东师范大学化学系 济南 250014)
    (2大连理工大学化工学院 大连 116024)
  • 投稿日期:2004-10-25 修回日期:2005-03-14 发布日期:2010-12-10
  • 通讯作者: 王泽新

Adsorption and Vibration for Cl Atom on Ag Low-index Surfaces

ZHANG Jing1, DIAO Zhao-Yu1, WANG Ze-Xin*1, FENG Hui1, HAO Ce2   

  1. (1 Department of Chemistry, Shandong Normal University, Jinan 250014)
    (2 School of Chemical Engineering, Dalian University of Technology, Dalian 116024)
  • Received:2004-10-25 Revised:2005-03-14 Published:2010-12-10
  • Contact: WANG Ze-Xin

PDF

1237

被引次数

10

应用原子和表面簇合物相互作用的5参数Morse势方法(简称5-MP)对Cl-Ag低指数表面体系进行了研究, 并获得了全部的临界点特性, 如吸附位、吸附几何、结合能、正则振动等. 计算结果表明: 在Ag(100)面上, Cl原子吸附在四重洞位; 在Ag(111)面上, Cl吸附在三重洞位; 尽管第一与第二周期原子在(110)面上的稳定吸附态大都为赝式三重位和长桥位, 但在Ag(110)面上, 四重洞位是氯原子的稳定吸附态. 理论分析结果和实验推测结果符合得很好. 理论结果给出Cl原子在Ag表面的吸附结合能和表面簇合物的粗糙度有关, 结合能从小到大的顺序为(111)＜(100)＜(110).

关键词: Cl-Ag表面体系, 5-MP势, 表面吸附, 表面振动

The 5-parameter Morse potential (5-MP) of the interaction between Cl atom and Ag surface has been constructed. The adsorption and diffusion of Cl on Ag low index-surfaces were investigated with 5-MP in detail. All critical characteristics of the system have been obtained, such as adsorption site, adsorption geometry, binding energy, eigenvalues for vibration, etc. The calculated results show that Cl atom is located in the fourfold hollow site of the intact Ag(100) surface. Although quasi-3-fold site and long-bridge site is a stable adsorption site on Ag(110) surface for the first and second period atoms, the fourfold-hollow becomes the most stable adsorption site for Cl on Ag(110) and Cl atom tends to occupy 3-fold site on Ag(111) surface. For the Cl-Ag surface adsorption system, the surface binding energy of Cl atom is relevant to the coarse degree of cluster surface with the binding energy ordered as (111)＜(100)＜(110).

Key words: Cl-Ag system, 5-MP, surface adsorption, surface vibration