Dresden 2017 – scientific programme
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O: Fachverband Oberflächenphysik
O 46: Electronic Structure of Surfaces: Spectroscopy, Surface States
O 46.21: Poster
Tuesday, March 21, 2017, 18:30–20:30, P1A
The geometric and electronic properties of the tetracene/Ag(110) interface studied by density functional theory — •Jana Fuchsberger1, Daniel Lüftner1, Xiaosheng Yang2, Georg Koller1, Michael Ramsey1, Vitaliy Feyer3, Serguei Soubatch2, Stefan Tautz2, and Peter Puschnig1 — 1Institute of Physics, University of Graz, Austria — 2Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, Germany — 3Peter Grünberg Institut (PGI-6), Forschungszentrum Jülich, Germany
Recently, the puzzling question of tetracene monolayers on Ag(110) has been revisited by means of photoemission tomography experiments. Thereby the azimuthal orientation of the molecules has been studied and several molecular emissions have been identified. However, the origin of two distinct emissions separated by almost 1 eV that appear to have the photoemission distribution of the highest occupied molecular orbital (HOMO) could not be explained. In this contribution, we use density functional theory to shed light on this problem. First, we determine the optimal adsorption geometry for two molecular orientations, namely parallel and perpendicular to the close-packed Ag-rows. We further analyze their electronic structures in terms of work function modifications, charge rearrangements and projected density of states. Finally, we compare simulated photoemission momentum maps for the two structures with experimental data.