Speaker
Jan Wilhelm
(Department of Chemistry, University of Zurich)
Description
Experimentalists at Empa recently succeeded in the on-surface synthesis of a variety of open-shell one-dimensional acenes. Their electronic spectra were obtained by means of scanning tunneling spectroscopy for molecules physisorbed on noble metal substrates. Comparison to theoretical predictions requires a proper treatment of the image charge effect in the renormalization of molecular energy levels at the surface compared to the gas phase. We discuss a method for a self-consistent update of molecular gas-phase single-particle wavefunctions due to the image-charge effect. It turns out that this update is crucial even for a qualitative prediction of fundamental gaps of physisorbed acenes on noble metal substrates.
Authors
Jan Wilhelm
(Department of Chemistry, University of Zurich)
Dr
Leopold Talirz
(Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne)
Prof.
Juerg Hutter
(Department of Chemistry, University of Zurich)
Dr
Carlo A. Pignedoli
(Swiss Federal Laboratories for Materials Science and Technology (EMPA))
