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   

  1. 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)   

  1. 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: 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)