Berlin 2024 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 31: Poster: Organic Molecules on Inorganic Substrates

O 31.13: Poster

Dienstag, 19. März 2024, 18:00–20:00, Poster C

Benchmarking theoretical electronic structure methods in a wide binding energy range with photoemission orbital tomography — •Anja Haags^1,2,3, Xiaosheng Yang^1,2,3, Larissa Egger⁴, Dominik Brandstetter⁴, Hans Kirschner⁵, Alexander Gottwald⁵, Mathias Richter⁵, Georg Koller⁴, Michael G. Ramsey⁴, François C. Bocquet¹, Serguei Soubatch¹, F. Stefan Tautz¹, and Peter Puschnig⁴ — ¹Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany — ²Jülich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Jülich, Germany — ³Experimental Physics IV A, RWTH Aachen University, 52074 Aachen, Germany — ⁴Institute of Physics, University of Graz, NAWI Graz, 8010 Graz, Austria — ⁵Physikalisch-Technische Bundesanstalt (PTB), 10587 Berlin, Germany

Photoemission orbital tomography (POT) has become a powerful tool to investigate the electronic structure of organic molecules on surfaces. In this combined experimental and theoretical technique, the measured photoemission intensity distributions at particular binding energies can be understood using calculated momentum-space signatures of molecular orbitals. For bisanthene adsorbed on Cu(110), we apply POT in a wide binding energy range to obtain an experimentally-derived molecular orbital projected density of states. We not only identify 13 π and 22 σ orbitals, but also access the respective binding energies of each orbital. This allows us to benchmark the performance of density functional theory calculations in order to account for a precise orbital energy alignment at the molecule/metal interface.

Keywords: photoemission orbital tomography; energy level alignment; density functional theory