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2009 Volume 18 Issue 1
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Ying Min-Ju, Zhang Ping, Du Xiao-Long. 2009: First-principle study of Mg adsorption on Si(111) surfaces, Chinese Physics B, 18(1): 275-281.
Citation: Ying Min-Ju, Zhang Ping, Du Xiao-Long. 2009: First-principle study of Mg adsorption on Si(111) surfaces, Chinese Physics B, 18(1): 275-281.
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First-principle study of Mg adsorption on Si(111) surfaces

  • The Key Laboratory of Beam Technology and Material Modification of Ministry of Education,Beijing Normal University, Beijing 100875, China;College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China;Beijing Radiation Center,

  • Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

  • Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

  • Available Online: 30/01/2009
  • We have carried out first-principle calculations of Mg adsorption on Si(111) surfaces. Different adsorption sites and coverage effects have been considered. We found that the threefold hollow adsorption is energy-favoured in each coverage considered, while for the clean Si(111) surface of metallic feature, we found that 0.25 and 0.5 ML Mg adsorption leads to a semiconducting surface. The results for the electronic behaviour suggest a polarized covalent bonding between the Mg adatom and Si(111) surface.
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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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First-principle study of Mg adsorption on Si(111) surfaces

  • Available Online: 30/01/2009

Abstract: We have carried out first-principle calculations of Mg adsorption on Si(111) surfaces. Different adsorption sites and coverage effects have been considered. We found that the threefold hollow adsorption is energy-favoured in each coverage considered, while for the clean Si(111) surface of metallic feature, we found that 0.25 and 0.5 ML Mg adsorption leads to a semiconducting surface. The results for the electronic behaviour suggest a polarized covalent bonding between the Mg adatom and Si(111) surface.

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