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

    研究成果: Article査読

    抄録

    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.

    本文言語English
    ページ(範囲)121-126
    ページ数6
    ジャーナルNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
    69
    1
    DOI
    出版ステータスPublished - 2005 1

    ASJC Scopus subject areas

    • 金属および合金

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