Abstract: The adsorption of benzene on CuCl(111) surface has been studied by density functional theory calculation with the GGA Perdew-Wang method. The calculated results indicate that benzene adsorption on surface Cl site is the most favorable. The smaller the coverage is, the more stable the adsorption is. The predicted adsorption energy for benzene adsorption on Cl site is 74 kJ/mol, in fair agreement with the experimental results. The benzene adsorption on top and hollow sites is physical adsorption. The density of states and the charge population before and after the adsorption have also been analyzed. The calculated results show the back donation of Cu 3d electrons to the π* anti-bonding orbital of benzene, which weakens the aromatic bond.

Key words: benzene, cuprous chloride, density functional theory, adsorption, slab model