Chemical Physics Letters, Vol.493, No.4-6, 251-254, 2010
Ionization potentials of crystalline organic thin films: Position dependence due to molecular shape and charge redistribution
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, C-60 and PTCDA. The shape contribution can be substantial, up to 0.5 eV, and comes primarily from charge-quadrupole interactions. (C) 2010 Elsevier B. V. All rights reserved.