Au-Si Bonding on Si(111) Surfaces.

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  • Murayama Misao
    Department of Electronics Engineering, The University of Electro-Communications, 1-5-1 Chofugaoka, Chofu, Tokyo 182-8585, Japan
  • Nakayama Takashi
    Department of Physics, Faculty of Science, Chiba University, 1-33 Yayoi, Inage, Chiba 263-8522, Japan
  • Natori Akiko
    Department of Electronics Engineering, The University of Electro-Communications, 1-5-1 Chofugaoka, Chofu, Tokyo 182-8585, Japan

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To investigate the Au-Si bonding feature on Si(111) surfaces, surface energy calculations have been performed for 1 × 1- and √3 × √3-Au/Si(111) systems by the first-principles method in a local density approximation. It was found that the Au overlayer considerably stabilizes the Si(111) surface. By analyzing the changes in the surface energy and the charge density at various Au positions on the surface, it was shown that the large electronegativity of Au produces covalent-like Au-Si bonds by either terminating dangling bonds of surface Si or inducing the charge transfer from Si-Si to Au-Si bonds, both of which promote surface stabilization and determine the Au overlayer height on Si(111) surfaces.

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