The structural and electronic properties of Cl 6Benzene onto Cu 5 (100) cluster using ab initio molecular orbital method

Masaharu Michihashi, Takashi Araki, Yuichi Aoyagi, Akio Fuwa

    Research output: Contribution to journalArticle

    Abstract

    In this study, we have clarified the structural and electronic properties of Cl 6Benzene onto Cu 5(100) cluster using ab initio molecular orbital method. The results obtained in this study are as follows: (1) the result of Mulliken Charge analysis shows that a large number of electrons are transfered from the Cu cluster to the adsorbent, (2) with single-point calculation, transition state exists 4 × 10 -2 nm away from the adsorption state and this potential energy curve is valid untile 5 × 10 -2 nm away from the adsorption state, and. (3) Homo-1 and Homo-2 at adsorption state are resulted from orbital interaction between Cu 5 cluster and Cl 6 Benzene due to this smallest cluster model.

    Original languageEnglish
    Pages (from-to)121-126
    Number of pages6
    JournalNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
    Volume69
    Issue number1
    DOIs
    Publication statusPublished - 2005 Jan

    Fingerprint

    Molecular orbitals
    Electronic properties
    Structural properties
    molecular orbitals
    Adsorption
    electronics
    adsorption
    Potential energy
    Benzene
    Adsorbents
    adsorbents
    Electrons
    potential energy
    benzene
    orbitals
    curves
    electrons
    interactions

    Keywords

    • Ab initio molecular orbital method
    • Adsorption reaction
    • Cl Benzene
    • Copper

    ASJC Scopus subject areas

    • Metals and Alloys

    Cite this

    The structural and electronic properties of Cl 6Benzene onto Cu 5 (100) cluster using ab initio molecular orbital method. / Michihashi, Masaharu; Araki, Takashi; Aoyagi, Yuichi; Fuwa, Akio.

    In: Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals, Vol. 69, No. 1, 01.2005, p. 121-126.

    Research output: Contribution to journalArticle

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