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.
|ジャーナル||Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals|
|出版ステータス||Published - 2005 1|
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