| 氧化锡表面的原子簇模型计算 |
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| 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(4): 357-360. DOI: 10.3866/PKU.WHXB19960414 |
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| 作者姓名： | 吴雄 苏克和 |
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| 作者单位： | Department of Chemical engineering,Northwestern Polytechnical University,Xi'an 710072 |
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| 摘 要： |
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| 关 键 词： | 氧化锡 表面结构 EHMO |
| 收稿时间： | 1995-06-29 |
| 修稿时间： | 1995-09-08 |
Calculation on Cluster Models of SnO_2(110) Surface |
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| Wu Xiong,Su Ke-He. Calculation on Cluster Models of SnO_2(110) Surface[J]. Acta Physico-Chimica Sinica, 1996, 12(4): 357-360. DOI: 10.3866/PKU.WHXB19960414 |
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| Authors: | Wu Xiong Su Ke-He |
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| Affiliation: | Department of Chemical engineering,Northwestern Polytechnical University,Xi'an 710072 |
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| 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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| Keywords: | Tin oxide Surface structure EHMO |
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