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O: Fachverband Oberflächenphysik

O 44: Metal Substrates: Structure, Epitaxy and Growth

O 44.3: Poster

Dienstag, 21. März 2017, 18:30–20:30, P1A

X-ray spectroscopy of thin film free-base corroles on Ag(111) — Hazem Aldahhak¹, Mateusz Paszkiewicz², Francesco Allegretti², Stefano Tebi³, •Wolf Gero Schmidt¹, Stefan Müllegger³, Florian Klappenberger², Eva rauls¹, and Uwe Gerstmann¹ — ¹Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, 33095 Paderborn, Germany — ²Physik-Department E20, Technische Universität München, James-Franck-Str. 1, D-85748 Garching, Germany — ³Institute of Semiconductor and Solid State Physics, Johannes Kepler University, Linz, Austria.

Corroles are structurally closely related to the well-known porphyrins that possess aromatic tetrapyrrole macrocycles. Compared to the corresponding porphyrins, they have a lower symmetry and a smaller, congested cavity. The latter property and the resulting changes in the electronic structure promote the stabilization of metal ions in exceptionally high oxidation states. X-ray spectroscopy is a powerful tool for the investigation of functional interfaces. For corrolic species, however, the required reference data are missing. The X-ray fingerprints are simulated using the continued-fraction approach within density functional theory (DFT) for extended, (quasi-)periodic molecular structures. The excellent agreement between experimental and theoretical spectra enables a thorough interpretation of the detailed spectral features and proves an accurate description of the free-base corrole electronic structure within the present DFT approach. The present study provides an ideal starting point for the comprehensive understanding of the complex chemistry of corroles in the adsorbed state.