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Citation: Wu Xiong, Su Ke-He. Calcuation on Cluster Models of SnO₂(110) Surface[J]. Acta Physico-Chimica Sinica, ;1996, 12(04): 357-360. doi: 10.3866/PKU.WHXB19960414 shu

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 Date: 29 June 1995
Available Online: 15 April 1996

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+.
- Tin oxide,
- Surface structure,
- EHMO
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Calcuation on Cluster Models of SnO₂(110) Surface