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O: Fachverband Oberflächenphysik
O 55: Organic Molecules on Inorganic Substrates IV: Adsorption and Growth II
O 55.9: Talk
Wednesday, March 29, 2023, 17:15–17:30, CHE 91
Simulations of 1D Supramolecular Chains on Gold with Explicit Surface–Substrate Interactions — •Krystof Brezina1,2, Hubert Beck1, Mariana Rossi2, and Ondrej Marsalek1 — 1Charles University, Faculty of Mathematics and Physics, Prague, Czech Republic — 2Max-Planck-Institut für Struktur und Dynamik der Materie, Hamburg, Germany
2,5-diaminobenzoquinone-1,4-diimine molecules deposited on Au(111) have been observed in AFM experiments to assemble into 1D hydrogen-bonded chains, which exhibit different geometries and mechanical properties depending on the conditions at the deposition [1]. While a complete explanation of this behavior remains elusive, it is clear that nuclear quantum effects on the hydrogen bonding play an important role. To clarify this effect, we aim at performing path integral molecular dynamics with ab initio-quality potentials, in a system that explicitly takes into account molecules and the surface. Here, we discuss the methodological advances needed to generate meaningful training sets for the neural network potentials that substitute the reference ab initio method, in particular when a reaction needs to be well described [2]. We show the nature of the relevant proton-transfer ab initio potential energy surfaces as well as initial results focusing on the specific effects of the surface on the geometry of the molecules and on the character of the nuclear quantum effects in the chains.
[1] Cahlík A. et al. ACS Nano 2021, 15, 6, 10357–10365
[2] Brezina K., Beck H. and Marsalek O. In preparation 2022