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O: Fachverband Oberflächenphysik

O 77: Nanostructures at surfaces:1D, 2D, networks II

O 77.4: Vortrag

Donnerstag, 12. März 2026, 11:15–11:30, HSZ/0204

Modeling the Registry of Molecular Adsorbates on Solid Surfaces — •David Ari Hofmeister¹, Christian Erik Selzer², Laura zur Horst¹, Simon Christian Rickert¹, Julia Kohn², Andreas Hansen², Stefan-Sven Jester¹, and Sigurd Höger¹ — ¹Kekulé-Institut für Organische Chemie und Biochemie, Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn (Germany) — ²Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn (Germany)

Rationalizing the adsorption behavior of large organic molecules on crystalline substrates is crucial for the design of functional surfaces in supramolecular chemistry, catalysis, and electronics. Conventional quantum-chemical approaches often fail for large π-conjugated systems due to their size and conformational flexibility. Here, we present a physically intuitive and generalizable method that overcomes these limitations by optimizing the molecular registry through a geometry-based strategy: maximizing the overlap between surface-oriented hydrogen atoms ("spikes") and the periodic "pockets" defined by the hexagon centers of HOPG. Inspired by the Groszek alkane-on-graphite model, our approach extends to structurally complex architectures and assigns adsorption geometries with high resolution without costly computations. Combining registry scoring with STM data allows the determination of absolute atropisomer conformations, demonstrating that geometric registry is a broadly applicable metric for predicting the surface arrangements of large molecules.

Keywords: registry optimization; chirality; self-assembled monolayers; scanning tunneling microscopy