Details

Autor(en) / Beteiligte

• Topham, Benjamin J.
• Kumar, Manoranjan
• Soos, Zoltán G.

Titel

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

Ist Teil von

• Chemical physics letters, 2010-06, Vol.493 (4), p.251-254

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2010

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.