Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 29: Metal substrates 1

O 29.6: Vortrag

Dienstag, 6. September 2022, 11:45–12:00, S052

Enravelling effects of dispersion interactions in enantioselective adsorption — •Raymond Amador^{1, 2}, Samuel Stolz³, Nestor Merino-Diez¹, Oliver Groening¹, Roland Widmer¹, and Daniele Passerone^{1, 2} — ¹Empa - Dübendorf, Dübendorf, Switzerland — ²ETH Zürich, Zürich, Switzerland — ³Department of Physics, UC Berkeley, United States

van der Waals (vdW) interactions play a central role in a wide variety of systems. They are responsible for many natural processes, and thus, an accurate description of vdW forces is essential for improving our understanding physical phenomena. In this talk, we present our findings on the role of non-local vdW interactions in the enantioselective adsorption and debromination of the 10,10-dibromo-9,9-bianthracene (DBBA) and 9-Phenanthracenylboronic acid (9PBA) molecules, as catalyzed by chiral surfaces of the palladium-gallium (PdGa) intermetallic compound. After a brief recapitulation on the framework of density-functional theory (DFT), we discuss its principle shortcomings within the context of many-body perturbation theory, and how our current calculations address and rectify these faults via higher-order treatments of the exchange integrals. We then present several figures of interest: adsorption configurations before and after geometry optimizations and charge localization plots of adsorption, and explore effects of both vdW interactions and the nonlocal exchange term via inclusion of hybrid functionals. In doing so, we provide the foundations for further study of non-local electronic correlation in chirality.