| A density-functional theory investigation on desorption of O2 on Sn（111） and its comparison with initial oxidation on the X（111） （X=Si,Ge, Sn,Pb） surfaces |
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| 作者姓名： | 胡白玉 万平玉 侯志灵 邵晓红 |
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| 作者单位： | College of Science, Beijing University of Chemical Technology, Beijing 100029, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （Grant No. 51102009） and the Fundamental Research Funds for the Central Universities, China （Grant No. JD1109）. |
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| 摘 要： | <正>The first-principles calculations are performed to investigate the adsorption of O2 molecules on an Sn（111） 2×2 surface.The chemisorbed adsorption precursor states for O2 are identified to be along the parallel and vertical channels, and the surface reconstructions of Sn（lll） induced by oxygen adsorption are studied.Based on this,the adsorption behaviours of O2 on X（111）（X=Si,Ge,Sn,Pb） surfaces are analysed,and the most stable adsorption channels of O2 on X（111）（X=Si,Ge,Sn,Pb） are identified.The surface reconstructions and electron distributions along the most stable adsorption channels are discussed and compared.The results show that the O2 adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.
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| 关 键 词： | O2 adsorption Sn(111) surface precursor states surface reconstructions |
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