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.
Received: 30 June 2003
Revised: 02 February 2004
Accepted manuscript online:
(Impurity and defect levels; energy states of adsorbed species)
Fund: 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
Cite this article:
Wei Shu-Yi (危书义), Wang Jian-Guang (汪建广), Ma Li (马丽), Xia Cong-Xin (夏从新), Yan Yu-Li (闫玉丽) Chemisorption of Fe on Au-passivated Si(001) surface 2004 Chinese Physics 13 932
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