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

Chin. Phys. B ›› 2012, Vol. 21 ›› Issue (12): 126803-126803.doi: 10.1088/1674-1056/21/12/126803

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

胡自玉, 万平玉, 侯志灵, 邵晓红

College of Science, Beijing University of Chemical Technology, Beijing 100029, China

收稿日期:2012-04-01 修回日期:2012-06-10 出版日期:2012-11-01 发布日期:2012-11-01
基金资助:
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).

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

Hu Zi-Yu (胡自玉), Wan Ping-Yu (万平玉), Hou Zhi-Ling (侯志灵), Shao Xiao-Hong (邵晓红)

College of Science, Beijing University of Chemical Technology, Beijing 100029, China

Received:2012-04-01 Revised:2012-06-10 Online:2012-11-01 Published:2012-11-01
Contact: Shao Xiao-Hong E-mail:shaoxh@mail.buct.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: O₂ adsorption, Sn(111) surface, precursor states, surface reconstructions

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.

Key words: O₂ adsorption, Sn(111) surface, precursor states, surface reconstructions

中图分类号: (Ab initio calculations of adsorbate structure and reactions)

68.43.Bc

68.43.Fg (Adsorbate structure (binding sites, geometry)) 81.65.Mq (Oxidation) 87.57.nf (Reconstruction)

胡自玉, 万平玉, 侯志灵, 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[J]. Chin. Phys. B, 2012, 21(12): 126803-126803.

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[J]. Chin. Phys. B, 2012, 21(12): 126803-126803.

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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

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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