Abstract: The adsorption of benzene on Cu(100) was analyzed using the first-principle density functional theoretical (DFT) slab calculation. In three optimized adsorption modes the benzene molecules were parallel to the surface and the carbon rings were distorted. The calculated results showed that interaction between the substrate and benzene molecule was relatively strong chemisorption. The hollow site was the most favorable adsorpion site of benzene on Cu(100) surface, followed by the bridge one. The top site was the least stable. The C—C bond was elongated in comparison with the free benzene molecule while the variation of C—H length was small. The hydrogen atoms bent away from the solid surface, but they bent toward the solid surface in the top site. Electron transference was found from benzene to Cu substrate.

Key words: Benzene, Cu(100), Density functional theory, Slab, Adsorption