中国物理B ›› 2004, Vol. 13 ›› Issue (1): 85-89.doi: 10.1088/1009-1963/13/1/016

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Chemisorption of Au on Si(001) surface

危书义, 汪建广, 马丽   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453002, China
  • 收稿日期:2003-03-14 修回日期:2003-07-16 出版日期:2004-01-22 发布日期:2007-03-22
  • 基金资助:
    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.

Chemisorption of Au on Si(001) surface

Wei Shu-Yi (危书义), Wang Jian-Guang (汪建广), Ma Li (马丽)   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453002, China
  • Received:2003-03-14 Revised:2003-07-16 Online:2004-01-22 Published:2007-03-22
  • Supported by:
    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.

关键词: chemisorption, gold, silicon, low index single crystal surface

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.

Key words: chemisorption, gold, silicon, low index single crystal surface

中图分类号:  (Adsorption kinetics ?)

  • 68.43.Mn
71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 73.20.At (Surface states, band structure, electron density of states) 71.20.Be (Transition metals and alloys)