引用本文:
吴雄, 苏克和. 氧化锡表面的原子簇模型计算[J]. 物理化学学报,
1996, 12(04): 357-360.
doi:
10.3866/PKU.WHXB19960414
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
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
English
Calcuation on Cluster Models of SnO2(110) Surface
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+.
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Key words:
-
Tin oxide
- / Surface structure
- / EHMO
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