Calculation of C₆₀ Adsorption on Metal Surfaces

Electronic properties of C₆₀ on Al（111）,Cu（111） and Ag （111） surfaces are studied using the discrete-variational local-density-functional method.The C₆₀ /metal interfacial system is simplified by using C₂₄H₁₂ to replace C₆₀ molecule and 10 metal atoms to represent the substrates with a proper adsorption geometry.The adsorption heights and the adsorption energies as well as charge transfers between the adsorbate and the substrate were calculated based on the method.C₆₀ is bound with Al（111）,Cu（111）,and Ag（111） surfaces by covalent bonds with a small amount of ionic bonds mixed in.