A density-functional theory study of the aluminum/polythiophene interface

This work deals with the quantum-mechanical modeling of the interactions occurring at the molecular level during the formation of the interface between aluminum and polythiophene. Density-functinal theory calculations are performed on a molecular model system consisting of a thiophene molecule surrounded by one or two aluminum atoms. The geometric structure of the organometalic complex is fully optimized and the possibilities of aluimum bonding to various sites of the molecules are evaluated. The evolution of the charge density distribution upon metal bonding is followed using a Mulliken population analysis.