| Sn对O原子在ZnO(0001)-Zn极性面上吸附影响的第一性原理研究 |
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| 引用本文： | 任晓燕,张文庆,胡博.Sn对O原子在ZnO(0001)-Zn极性面上吸附影响的第一性原理研究[J].甘肃联合大学学报(自然科学版),2009,23(5):32-34. |
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| 作者姓名： | 任晓燕 张文庆 胡博 |
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| 作者单位： | 任晓燕,张文庆(河南科技学院,河南,新乡,453003);胡博(河南省计量科学研究院,河南,郑州,450008) |
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| 摘 要： | 采用第一性原理系统地研究了Sn原子存在时对ZnO (0001)极性面再吸附原子的影响.计算了Sn、O(Zn)原子吸附在(0001)表面的总能以及在(0001)极性表面存在有Sn、O原子时候再次吸附O、Sn原子的总能.通过比较这几种吸附体系的总能,我们得到:(0001)表面在有Sn原子存在的情况下吸附的O原子比O原子直接在(0001)面上的吸附更加稳定;在Sn 原子存在情况下(0001)表面再次吸附原子后的稳定构型是(0001)-O-Sn而不是(0001)-Sn-O,这使得Sn原子恒存在于顶部,起到催化效果.
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| 关 键 词： | Sn吸附 极性面 稳定构型 第一性原理 |
First-principle Study of the Effect of Sn Adatom on ZnO (0001)-Zn Polar Surface Adsorbing Oxygen |
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| REN Xiaoyan,ZHANG Wen-qing,HU Bo.First-principle Study of the Effect of Sn Adatom on ZnO (0001)-Zn Polar Surface Adsorbing Oxygen[J].Journal of Gansu Lianhe University :Natural Sciences,2009,23(5):32-34. |
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| Authors: | REN Xiaoyan ZHANG Wen-qing HU Bo |
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| Institution: | REN Xiaoyan1,ZHANG Wen-qing1,HU Bo2(1.Henan Institute of Science and Technology,Xinxiang 453003,China,2.Henan Institute of Metrology,Zhengzhou 450008,China) |
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| Abstract: | The effect of Sn atoms on ZnO(0001) polar surface is systematically investigated by using the first principle theory.Energies of Sn,O(Zn) atoms adsorbed on(0001) surface directly and O,Sn adsorbed on the former configurations are calculated.From the energies get: when existing Sn atoms the adsorption of O on(0001) polar surface is more stable than that of O on it directly.And the stable second adsorption configuration is(0001)-O-Sn,not(0001)-Sn-O.This means the Sn atoms always stay on top acting as catalyst... |
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| Keywords: | Sn adsorption polar surfaces stable configurations first principle theory |
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