Berlin 2024 – scientific programme
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O: Fachverband Oberflächenphysik
O 47: Metal Substrates I
O 47.4: Talk
Wednesday, March 20, 2024, 11:30–11:45, MA 043
Functionalization of Cu and CuxO surfaces with heterocyclic molecules: a joint experimental and computational study — •Sergio Tosoni1, Felix Landwehr2, Mowpriya Das3, Maximilian Koy3, Jared P. Bruce2, Ankita Das3, Juan J. Navarro2, Markus Heyde2, Gianfranco Pacchioni1, Frank Glorius3, and Beatriz Roldan Cuenya2 — 1Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via Cozzi 55, 20125 Milano, Italy — 2Fritz-Haber Institute of the Max Planck Society, Department of Interface Science, Faradayweg 4 6, 14195 Berlin, Germany — 3Westfälische Wilhelms-Universität, Organisch-Chemisches Institut Corrensstraße 40, 48149 Münster, Germany)
N-Heterocyclic Carbenes (NHCs) and Olefins (NHOs) form strong chemical bonds to surfaces, which enables their use in surface functionalization for gas sensing, optoelectronics and (photo)catalysis. We deposit and characterize NHCs on clean and oxidized copper. State-of-the-art DFT calculations are used to interpret the results of STM and XPS measurements. We compare the adsorption and diffusion of NHCs and NHOs on Cu, also considering the important effect of the steric hindrance exerted by the side substituents. NHCs are bound stronger than NHOs on clean copper. Interestingly, bonds to oxygen are preferentially formed by NHCs on an oxidized Cu surface. The intriguing different behaviour shown by NHCs on Cu(111) and Cu(100) is analysed in details.
Keywords: N-heterocyclic legands; Cu surfaces; DFT calculations; STM; HREELS