A semi-empirical study of polyacene molecules adsorbed on a Cu(110) surface

To describe the adsorption of large organic molecules on metal surfaces, to calculate the corresponding diffusion and rotation barriers, the semi-empirical mono-electronic Hamiltonian of the ASED molecular orbital method have been completed to take into account three body interaction terms. The full re-parametrization of this ASED+ version of ASED was determined on the specific case of benzene adsorbed on Cu(110) and a full transferability assumed for the member of the polyacene series also adsorbed on Cu(110). The adsorption energies, geometries, diffusion and rotation barriers are very well described by this new semi-empirical technique of calculation opening the way of optimizing larger conjugated molecule on surface for uni-molecular mechanics or electronics. (c) 2006 Elsevier B.V. All rights reserved.