Abstract: The adsorption of benzene on Ag(100) surface was studied by use of the density functional theory and periodical slab model. The adsorption energy and the geometric parameters on different adsorption sites showed that the hollow site was the most favorable adsorption site, followed by the bridge one, and the top site was the least stable mode. The adsorbed benzene molecule was parallel to the Ag(100) surface, and the benzene ring was distorted. The C-C bond was elongated in comparison with the free benzene molecule while the variation of C-H bond length was small. The C-H bonds of benzene bent away from the benzene-ring and Ag(100) surface. The calculation results showed that the interaction between the substrate and benzene molecule was relatively strong chemisorption. The detailed orbital and the charge population analysis was given, and the calculated results were compared with the experimental and theoretical results.

Key words: benzene, silver, Ag(100) surface, adsorption, density functional theory, periodical slab model