Molecular Orbital Study of the Interaction of Benzene Molecules with Rh(111) Surface

Chem. J. Chinese Universities ›› 1988, Vol. 9 ›› Issue (7): 711.

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Molecular Orbital Study of the Interaction of Benzene Molecules with Rh(111) Surface

Gao Guorong¹, Guo Chunxiao²

1. Department of Electronic Science;
2. Department of Chemiaty, Jilin University, Changchun

Received:1986-12-22 Online:1988-07-24 Published:1988-07-24

Abstract

Abstract: The chemisorption behavior and bonding properties of benzene molecules adsorbed on Rh(111) surface have been studeid by EHMOprogram reduced by group theory. The metal cluster of Rh₇ is used to imitate Rh(111) surface. The calculated binding energy is 41 kJ/mol and the distance between the adsorbed benzene ring plane and Rh(111) surface is 2.60Å.The present authors consider that the interaction between π- 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(111) surface.

Key words: Rh(111) adsorption benzene, EHMO, Bonding property

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Gao Guorong, Guo Chunxiao . Molecular Orbital Study of the Interaction of Benzene Molecules with Rh(111) Surface[J]. Chem. J. Chinese Universities, 1988, 9(7): 711.

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Molecular Orbital Study of the Interaction of Benzene Molecules with Rh(111) Surface

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