Theoretical studies of the aluminum/emeraldine interface

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Abstract
We investigate theoretically the structure and electronic properties of the interface between aluminum and polyaniline in order to obtain information on the most favored adsorption sites and the nature of the interactions occurring between the metal and the polymer surface. For this purpose, quantum chemical calculations at the semiempirical and ab initio Hartree-Fock levels are performed on model systems consisting of short-chain molecules interacting with two metal atoms. The interaction of the metal with the polymer strongly modifies the geometrical structure of the organic backbone; electron charge transfer takes place from the metal atom to the organic system and the π electronic levels are strongly perturbed. Our calculations are compared to experimental x-ray photoelectron spectra taken during the initial stages of aluminum deposition on polyaniline.