Molecular Orientation Dependence of the Ionization Energy of Pentacene in Thin Films

  • Georg HeimelEmail author
  • Norbert Koch
Part of the Springer Proceedings in Physics book series (SPPHY, volume 129)


An isolated individual molecule clearly has only one ionization energy. For ordered molecular assemblies, however, multiple values have been found depending on the orientation of the molecules relative to a supporting substrate. This intriguing observation is rationalized here for the prototypical molecule pentacene, in terms of intrinsic “surface dipoles” built into the molecules, which collectively give rise to the orientation dependence of the molecular ionization energy.


Density Functional Theory Calculation Molecular Orientation Orientation Dependence Organic Thin Film Intrigue Observation 
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© Springer-Verlag Berlin Heidelberg 2009

Authors and Affiliations

  1. 1.Institut für PhysikHumboldt-Universität zu BerlinNewtonstraßeBerlin

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