| Chemisorption of Au on Si（001） surface |
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| 引用本文： | 危书义,汪建广,马丽.Chemisorption of Au on Si（001） surface[J].中国物理 B,2004,13(1):85-89. |
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| 作者姓名： | 危书义 汪建广 马丽 |
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| 作者单位： | College of Physics and Information Engineering, Henan Normal University, Xinxiang 453002, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos 60276004 and 60290083), and the Key Teacher Foundation from the Education Bureau of Henan Province, China. |
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| 摘 要： | The chemisorption of one monolayer of Au atoms on an ideal Si(001) surface is studied by using the self-consistent tight binding linear muffin-tin orbital method. Energies of the adsorption system of a Au atom on different sites are calculated. It is found that the most stable position is A site (top site) for the adsorbed Au atoms above the Si(001) surface. It is possible for the adsorbed Au atoms to sit below the Si(001) surface at the B_1 site(bridge site), resulting in a Au－Si mixed layer. This is in agreement with the experiment results. The layer projected density of states is calculated and compared with that of the clean surface. The charge transfer is also investigated.
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| 关 键 词： | 化学吸附 金原子 硅原子 低复合单晶表面 半导体材料 电荷迁移 |
| 收稿时间： | 2003-03-14 |
Chemisorption of Au on Si(001) surface |
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| Wei Shu-Yi,Wang Jian-Guang and Ma Li.Chemisorption of Au on Si(001) surface[J].Chinese Physics B,2004,13(1):85-89. |
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| Authors: | Wei Shu-Yi Wang Jian-Guang and Ma Li |
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| Institution: | College of Physics and Information Engineering, Henan Normal University, Xinxiang 453002, China |
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| Abstract: | The chemisorption of one monolayer of Au atoms on an ideal Si(001) surface is studied by using the self-consistent tight binding linear muffin-tin orbital method. Energies of the adsorption system of a Au atom on different sites are calculated. It is found that the most stable position is A site (top site) for the adsorbed Au atoms above the Si(001) surface. It is possible for the adsorbed Au atoms to sit below the Si(001) surface at the B_1 site(bridge site), resulting in a Au－Si mixed layer. This is in agreement with the experiment results. The layer projected density of states is calculated and compared with that of the clean surface. The charge transfer is also investigated. |
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| Keywords: | chemisorption gold silicon low index single crystal surface |
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