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Modelling the Al/Polythiophene Interface: A Semiempirical Quantum Chemical Approach

  • S. Stafström
  • W. R. Salaneck
  • R. Lazzaroni
  • J. L. Brédas
Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 107)

Abstract

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.

Keywords

Metal Atom Sulfur Atom Lower Unoccupied Molecular Orbital Lower Unoccupied Molecular Orbital Poly Thiophene 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1992

Authors and Affiliations

  • S. Stafström
    • 1
    • 2
  • W. R. Salaneck
    • 1
  • R. Lazzaroni
    • 2
  • J. L. Brédas
    • 2
  1. 1.Department of PhysicsLinköping UniversityLinköpingSweden
  2. 2.Service de Chimie des Matériaux NouveauxUniversité de Mons-HainautMonsBelgium

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