| Alkali metal atom adsorption on-top of the F_s~0 defective center of MgO（001） surface |
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| 引用本文： | 张旭,徐闰,王林军,洪峰.Alkali metal atom adsorption on-top of the F_s~0 defective center of MgO（001） surface[J].上海大学学报(英文版),2011,15(3):223-228. |
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| 作者姓名： | 张旭 徐闰 王林军 洪峰 |
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| 作者单位： | School of Materials Science and Engineering;Shanghai University;Department of Physics;College of Sciences; |
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| 基金项目： | supported by the National Natural Science Foundation of China (Grant No.60877017); the Innovation Program of Shanghai Municipal Education Commission (Grant No.08YZ04) |
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| 摘 要： |
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| 关 键 词： | MgO（001） 碱金属原子 金属表面 缺陷中心 密度泛函理论方法 吸附性能 原子结合 最短距离 |
Alkali metal atom adsorption on-top of the F_s~0 defective center of MgO(001) surface |
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| ZHANG Xu ,XU Run ,WANG Lin-jun ,HONG Feng . School of Materials Science , Engineering,Shanghai University,Shanghai ,P. R. China.Alkali metal atom adsorption on-top of the F_s~0 defective center of MgO(001) surface[J].Journal of Shanghai University(English Edition),2011,15(3):223-228. |
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| Authors: | ZHANG Xu XU Run WANG Lin-jun HONG Feng School of Materials Science Engineering Shanghai University Shanghai P R China |
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| Institution: | ZHANG Xu 1,XU Run 1,WANG Lin-jun 1,HONG Feng 2 1. School of Materials Science and Engineering,Shanghai University,Shanghai 200072,P. R. China 2. Department of Physics,College of Sciences,Shanghai 200444,P. R. China |
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| Abstract: | A plane wave density functional theory method was used to investigate the adsorption properties of isolated alkali metal atoms, including Li, Na, K, Rb and Cs on-top of the F 0 s defective center of MgO(001) surface. Among all the alkali metals, the lithium atom binds most strongly with the highest adsorption energy of 0.67 eV and the shortest distance of about 0.257 nm between metal and the surface, the binding energy for the sodium atom comes second, and just half of this value for the other alkali metal ... |
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| Keywords: | alkali metal atom oxygen vacancy adsorption MgO density functional theory (DFT) |
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