| Chemisorption of Fe on Au-passivated Si（001） surface |
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| 引用本文： | 危书义,汪建广,马丽,夏从新,闫玉丽. Chemisorption of Fe on Au-passivated Si（001） surface[J]. 中国物理, 2004, 13(6): 932-937. DOI: 10.1088/1009-1963/13/6/025 |
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| 作者姓名： | 危书义 汪建广 马丽 夏从新 闫玉丽 |
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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), the Foundation for University Key Teachers from the Education Bureau of Henan Province, and the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No 2003140027). |
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| 摘 要： | The chemisorption of one monolayer of Fe atoms on a Au-passivated Si(001) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on an ideal Si(001) surface is also considered for comparison. The chemisorption energy and layer projected density of states for a monolayer of Fe atoms on Au-passivated Si(001) surface are calculated and compared with that of the Fe atoms on an ideal Si(001) surface. The charge transfer is investigated. It is found that the most stable position is at the fourfold hollow site for the adsorbed Fe atoms, which might sit below the Au surface. Therefore there will be a Au－Fe mixed layer at the Fe/Au－Si(100) interface. It is found that the adsorbed Fe atoms cannot sit below the Si surface, indicating that a buffer layer of Au atoms may hinder the intermixing of Fe atoms and Si atoms at the Fe/Au－Si(001) interface effectively, which is in agreement with the experimental results.
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| 关 键 词： | 化学吸附作用 铁离子 金钝化作用 硅表面 电子结构 |
| 收稿时间： | 2003-06-30 |
| 修稿时间： | 2004-02-02 |
Chemisorption of Fe on Au-passivated Si(001) surface |
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| Wei Shu-Yi,Wang Jian-Guang,Ma Li,Xia Cong-Xin and Yan Yu-Li. Chemisorption of Fe on Au-passivated Si(001) surface[J]. Chinese Physics, 2004, 13(6): 932-937. DOI: 10.1088/1009-1963/13/6/025 |
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| Authors: | Wei Shu-Yi Wang Jian-Guang Ma Li Xia Cong-Xin Yan Yu-Li |
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| Affiliation: | College of Physics and Information Engineering, Henan Normal University, Xinxiang 453002, China |
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| Abstract: | The chemisorption of one monolayer of Fe atoms on a Au-passivated Si(001) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on an ideal Si(001) surface is also considered for comparison. The chemisorption energy and layer projected density of states for a monolayer of Fe atoms on Au-passivated Si(001) surface are calculated and compared with that of the Fe atoms on an ideal Si(001) surface. The charge transfer is investigated. It is found that the most stable position is at the fourfold hollow site for the adsorbed Fe atoms, which might sit below the Au surface. Therefore there will be a Au－Fe mixed layer at the Fe/Au－Si(100) interface. It is found that the adsorbed Fe atoms cannot sit below the Si surface, indicating that a buffer layer of Au atoms may hinder the intermixing of Fe atoms and Si atoms at the Fe/Au－Si(001) interface effectively, which is in agreement with the experimental results. |
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| Keywords: | chemisorption iron gold low index single crystal surface passivation |
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