Theoretical investigation of the chemical structure and vibrational signature at the aluminum-polythiophene interface

We investigate theoretically the chemical structure and vibrational properties of the interface between aluminum and polythiophene, taken as a prototype conjugated polymer, considering both the deposition of the metal on a polymer substrate and the adsorption of the polymer on the metal surface. We perform quantum-mechanical calculations to determine the geometric and electronic structure and vibrational frequencies in a series of molecular model systems for the Al-polythiophene interfaces.