Journal
SURFACE SCIENCE
Volume 600, Issue 16, Pages 3243-3251Publisher
ELSEVIER
DOI: 10.1016/j.susc.2006.06.015
Keywords
Cu(110); adsorption; ASED; benzene; naphthalene; anthracene; tetracene; pentacene
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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.
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