Chemisorption of Au on Si(001) surface

doi:10.1088/1009-1963/13/1/016

Abstract

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.

Keywords: chemisorption gold silicon low index single crystal surface

Received: 14 March 2003
Revised: 16 July 2003
Accepted manuscript online:

PACS:	68.43.Mn	(Adsorption kinetics ?)
	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)

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

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