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A concise representation of adsorbate-surface interactions. I. Formulation and model calculation for adsorption of Co on Cu(100) surface

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Abstract

A method is presented to clarify the concepts of the chemisorptive bonds among many chemisorptive interactions. The eigenfunctions of the system are transformed into new orbitals, and the chemisorptive interactions are represented in terms of a few transformed orbitals. To show the usefulness of the present method, the adsorption of CO on the Cu(100) surface is examined within the CNDO/2 approximation. The σ donation and the π type interaction is clearly visualized, and the information of the spatial extent of the chemisorptive interactions is also obtained.

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Authors and Affiliations

  1. Faculty of Living Science, Kyoto Prefectural University, Kyoto, Japan

    Hisayoshi Kobayashi & Masura Yamaguchi

  2. Faculty of Engineering, Kyoto University, Kyoto, Japan

    Satohiro Yoshida

  3. Faculty of General Education, Nagoya University, Nagoya, Japan

    Hiroshi Kato

Authors
  1. Hisayoshi Kobayashi
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  2. Masura Yamaguchi
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  3. Satohiro Yoshida
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  4. Hiroshi Kato
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Kobayashi, H., Yamaguchi, M., Yoshida, S. et al. A concise representation of adsorbate-surface interactions. I. Formulation and model calculation for adsorption of Co on Cu(100) surface. Theoret. Chim. Acta 61, 461–472 (1982). https://doi.org/10.1007/BF00549037

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  • DOI: https://doi.org/10.1007/BF00549037

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