A THEORETICAL INVESTIGATION OF THE ALUMINUM POLYANILINE INTERFACE

Citation
A. Calderone et al., A THEORETICAL INVESTIGATION OF THE ALUMINUM POLYANILINE INTERFACE, Synthetic metals, 57(2-3), 1993, pp. 4620-4625
Citations number
9
Categorie Soggetti
Physics, Condensed Matter","Metallurgy & Mining
Journal title
ISSN journal
03796779
Volume
57
Issue
2-3
Year of publication
1993
Pages
4620 - 4625
Database
ISI
SICI code
0379-6779(1993)57:2-3<4620:ATIOTA>2.0.ZU;2-O
Abstract
We investigate theoretically the structure and electronic properties o f the interface between aluminum and polyaniline in order to obtain in formation on the most favored adsorption sites and the nature of the i nteractions occurring between the metal and the polymer surface. For t his purpose, quantum chemical calculations are performed on model syst ems consisting of short-chain model molecules interacting with two met al atoms. We use both an ab initio Hartree-Fock Hamiltonian with an ex tended basis set and the MNDO semiempirical technique to study the com plex between two Al atoms and p-phenylenediamine, a model molecule for leucoemeraldine base. The formation of stable complexes between two A l atoms and the molecules induce strong geometric modifications along the organic backbone: electron charge transfer takes place from the me tal atom to the organic system and the pi electronic levels are strong ly perturbed.