Modelling the Al/Polythiophene Interface: A Semiempirical Quantum Chemical Approach
We investigate the electronic structure of the interface between aluminum and polythiophene by means of MNDO semiempirical quantum calculations on a model hexamer system. The results are compared to the experimental data obtained previously. Different adsorption sites for the metal atoms are considered and the degree of charge transfer is evaluated. Finally, the aluminum deposition is compared to the doping process.
KeywordsMetal Atom Sulfur Atom Lower Unoccupied Molecular Orbital Lower Unoccupied Molecular Orbital Poly Thiophene
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