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.
Received: 14 March 2003
Revised: 16 July 2003
Accepted manuscript online:
Fund: 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.
Cite this article:
Wei Shu-Yi (危书义), Wang Jian-Guang (汪建广), Ma Li (马丽) Chemisorption of Au on Si(001) surface 2004 Chinese Physics 13 85
A new direct band gap silicon allotrope o-Si32 Xin-Chao Yang(杨鑫超), Qun Wei(魏群), Mei-Guang Zhang(张美光), Ming-Wei Hu(胡明玮), Lin-Qian Li(李林茜), and Xuan-Min Zhu(朱轩民). Chin. Phys. B, 2022, 31(2): 026104.
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