The Structural and Electronic Properties of Cl₆Benzene onto Cu₅(100)Cluster Using ab initio Molecular Orbital Method

Abstract

  In this study, we have clarified the structural and electronic properties of Cl₆Benzene onto Cu₅(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 Cu₅ cluster and Cl₆Benzene due to this smallest cluster model.