A density-functional theory investigation on disorption of O2 on Sn(111) and its comparison with initial oxidation on the X(111) (X=Si, Ge, Sn, Pb) surfaces

doi:10.1088/1674-1056/21/12/126803

Abstract The first-principles calculations are performed to investigate the adsorption of O₂ molecules on an Sn(111) 2×2 surface. The chemisorbed adsorption precursor states for O₂ are identified to be along the parallel and vertical channels, and the surface reconstructions of Sn(111) induced by oxygen adsorption are studied. Based on this, the adsorption behaviours of O₂ on X(111) (X=Si, Ge, Sn, Pb) surfaces are analysed, and the most stable adsorption channels of O₂ on X(111) (X=Si, Ge, Sn, Pb) are identified. The surface reconstructions and electron distributions along the most stable adsorption channels are discussed and compared. The results show that the O₂ adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.

Keywords: O₂ adsorption Sn(111) surface precursor states surface reconstructions

Received: 01 April 2012
Revised: 10 June 2012
Accepted manuscript online:

PACS:	68.43.Bc	(Ab initio calculations of adsorbate structure and reactions)
	68.43.Fg	(Adsorbate structure (binding sites, geometry))
	81.65.Mq	(Oxidation)
	87.57.nf	(Reconstruction)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51102009) and the Fundamental Research Funds for the Central Universities, China (Grant No. JD1109).

Corresponding Authors: Shao Xiao-Hong
E-mail: shaoxh@mail.buct.edu.cn

Cite this article:

Hu Zi-Yu (胡自玉), Wan Ping-Yu (万平玉), Hou Zhi-Ling (侯志灵), Shao Xiao-Hong (邵晓红) A density-functional theory investigation on disorption of O₂ on Sn(111) and its comparison with initial oxidation on the X(111) (X=Si, Ge, Sn, Pb) surfaces 2012 Chin. Phys. B 21 126803

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A density-functional theory investigation on disorption of O2 on Sn(111) and its comparison with initial oxidation on the X(111) (X=Si, Ge, Sn, Pb) surfaces

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A density-functional theory investigation on disorption of O₂ on Sn(111) and its comparison with initial oxidation on the X(111) (X=Si, Ge, Sn, Pb) surfaces