Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (14): 1276-1280. Previous Articles     Next Articles

Original Articles

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

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