物理化学学报 >> 1996, Vol. 12 >> Issue (04): 357-360.doi: 10.3866/PKU.WHXB19960414

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氧化锡表面的原子簇模型计算

吴雄,苏克和   

  1. 西北工业大学化工系，西安 710072
  • 收稿日期:1995-06-29 修回日期:1995-09-08 发布日期:1996-04-15
  • 通讯作者: 吴雄

Calcuation on Cluster Models of SnO2(110) Surface

Wu Xiong,Su Ke-He   

  1. Department of Chemical engineering,Northwestern Polytechnical University,Xi'an 710072
  • Received:1995-06-29 Revised:1995-09-08 Published:1996-04-15
  • Contact: Wu Xiong

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关键词: 氧化锡, 表面结构, EHMO

Abstract:

Cluster models of SnO2(110) face and oxygen vacancies and oxygen adsorption on its surface have been calculated by EHMO method. The results show that a tin atom with a coordination number of four is the adsorption center, because the total energy of cluster model becomes lower when an oxygen atom adsorpts on the tin atom with a coordination number of four. The tin atom with this coordination number gains and loses electrons more easily than tin atoms with a coordination number of five. All tin atoms in the cluster of SnO2(110) face are Sn4+.

Key words: Tin oxide, Surface structure, EHMO