Regensburg 2016 – scientific programme

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O: Fachverband Oberflächenphysik

O 21: Morphology Prediction at Interfaces: Theory meets Experiment

O 21.4: Poster

Monday, March 7, 2016, 18:15–20:30, Poster E

Free-Base 5,10,15-tris(pentafluorophenyl)corrole adsorption on Ag(111) — •Hazem Aldahhak¹, Stefano Tebi², Mateusz Paszkiewicz³, Eva Rauls¹, Uwe Gerstmann¹, Stefan Müllegger², Florian Klappenberger³, Wolfgang Schöfberger⁴, and Wolf Gero Schmidt¹ — ¹Lehrstuhl für Theoretische Materialphysik, Universität Paderborn — ²Festkörperphysik, Universität Linz — ³Physik Department E20, Technische Universität München — ⁴nstitut für Organische Chemie, Universität Linz

While corroles are structurally closely related to porphyrins, they have lower symmetry, smaller cavities, which enables them to stabilize metal ions in exceptionally high oxidation states. This makes them highly interesting for a variety of applications in medicine, catalysis, sensors as well as for solar cells.

Here, dispersion-corrected density-functional theory (DFT) calculations supported by scanning tunneling microscopy (STM) measurements and X-ray photoelectron spectroscopy (XPS) measurements on the adsorption of the free-base 5,10,15-tris(pentauorophenyl)corrole on Ag(111) surface are presented. Both, single adsorbed molecules as well as monolayer thin films are studied. Single molecules adsorb with its macrocycle tilted with respect to the surface. The tilted adsorption geometries enable the molecules to aggregate in non-trivial interwoven monolayer structures. The simulated STM data as well as the simulated X-ray photoelectron spectroscopy (XPS) data for the C1s, F1s and N1s edges in conjunction with the measurements nicely confirm the molecular structures concluded from the total-energy calculations.