Ionization potentials of crystalline organic thin films: Position dependence due to molecular shape and charge redistribution

Details Ionization potentials of crystalline organic thin films: Position dependence due to molecular shape and charge redistribution Ionization potentials of crystalline organic thin films: Position dependence due to molecular shape and charge redistribution

2010-05-10

arxiv.org/abs/1005.1554v1

Physics

Condensed Matter

Materials Science

13 pages, 4 figures, Accepted in Chem. Phys. Letters

Scientific paper

In addition to electronic polarization or charge redistribution, the shape of neutral conjugated molecules yields position-dependent ionization potentials and electron affinities in organic thin films. Self-consistent I(n) and A(n) are computed in each layer n of 10-layer films of prototypical organics on a metal. The depth dependence of I(n) is discussed at surfaces of anthracene, C60 and PTCDA. The shape contribution can be substantial, up to 0.5 eV, and comes primarily from charge-quadrupole interactions.

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