Dresden 2026 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 45: Organic molecules on inorganic substrates: Adsorption and growth – Poster
O 45.10: Poster
Dienstag, 10. März 2026, 14:00–16:00, P2
Theoretical Investigation of Halogenated Polycyclic Aromatic Hydrocarbons on Clean and Coated Metal Surfaces — •Florian Pfeiffer1, André Schirmeisen2, Daniel Ebeling2, and Simone Sanna1 — 1Institute for Theoretical Physics, JLU Giessen, Germany — 2Institute for Applied Physics, JLU Giessen, Germany
Halogenated organic precursors are the building blocks for the on-surface synthesis of complex structures with precisely tuned properties. While chemical synthesis is typically performed on clean metallic surfaces, a NaCl bilayer might be employed to electronically decouple substrate and adsorbates, increasing mobility and thus simplifying manipulation.
To improve our understanding of the fundamental interactions of halogenated precursors on (isolated) surfaces, we examined charge redistribution as well as the adsorption geometry, distance, and energetics for several substrate-adsorbate systems, e.g. Dibromopyrene and Iodotriphenylene on NaCl/Cu and halo-tetracenes on coinage metals.
The Vienna Ab initio Simulation Package [1] implementation of density functional theory was used to calculate potential energy surfaces and nudged elastic bands for modelling adsorption behaviour and diffusion pathways, respectively. Comparability with experimental results [2] was achieved by simulation of atomic force microscopy using the Probe-Particle Model [3].
[1] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993)
[2] Q. Zhong et al., Nat. Chem. 13, 1133 (2021)
[3] P. Hapala et al., Phys. Rev. B 90, 085421 (2014)
Keywords: Density functional theory; Halogenated polycyclic aromatic hydrocarbons; Potential energy surface; Nudged elastic band method; Atomic force microscopy simulation