苯分子与Rh(111)面相互作用的分子轨道研究

Molecular Orbital Study of the Interaction of Benzene Molecules with Rh(in)Surface

用群分解EHMO法研究了苯在Rh(111)面上的化学吸附和成键性质。以Rh7原子簇模型模拟Rh(111)表面,得到结合能为41kJ/mol,吸附高度2.60。被吸附的苯分子通过π键和金属原子的d轨道相互作用而受到活化,有利于在(111)表而上的化学反应。

The chemisorption behavior and bonding properties of benzene molecules adsorbed on Rh(Ⅲ)surface have been studeid by EHMO program reduced by group theory.The metal cluster of Rh7 is used to imitate Rh(Ⅲ)surface.The calculated binding energy is 41 kJ/mol and the distance between the adsorbed benzene ring plane and Rh(Ⅲ)surface is 2.60A.The present authors consider that the interaction betweenπ-electron pf the adsorbed benzene molecules and d orbital of Rh atoms on surface enables the benzene molecules to activate,which is favorable for the reaction of benzene on Rh(Ⅲ)surface.