Dresden 2020 – scientific programme
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O: Fachverband Oberflächenphysik
O 86: Poster Session - Organic Molecules on Inorganic Substrates: Electronic, Optical and other Properties II
O 86.8: Poster
Wednesday, March 18, 2020, 18:15–20:00, P2/EG
The geometric and electronic properties of kekulene monolayers on Cu(111) and Cu(110) studied by density functional theory — •Alexander Reichmann1, Anja Haags2,3,4, Qitang Fan6, Tim Naumann6, Simon Werner6, Jörg Sundermeyer6, Xiaosheng Yang2,3,4, Larissa Egger1, Hans Kirschner5, Francois C. Bocquet2,3, Georg Koller1, Alexander Gottwald5, Mathias Richter5, Michael G. Ramsey1, J. Micheal Gottfried6, Serguei Soubatch2,3, F. Stefan Tautz2,3,4, and Peter Puschnig1 — 1Institute of Physics, University of Graz, Austria — 2Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, Germany — 3Jülich Aachen Research Alliance (JARA), Germany — 4Physics IV A, RWTH Aachen University, Germany — 5Physikalisch-Technische Bundesanstalt (PTB), Germany — 6Fachbereich Chemie, Philipps-Universität Marburg, Germany
Kekulene is a polycyclic aromatic hydrocarbon made of 12 fused benzene rings which has attracted renewed interest. For instance, its aromaticity is still debated and it may serve as a model for graphene pores. In this contribution, we use density functional theory to study kekulene adsorbed on the (111) and (110) surfaces of copper. We determine kekulene's adsorption height, site and its azimuthal alignment. Based on the relaxed adsorption geometry, we further analyze the electronic structure in detail by computing the molecular orbital projected density of states and by simulating angle-resolved photoemission (ARPES) band and momentum maps. Finally, we compare our results to experimental ARPES data.