Regensburg 2025 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 8: Focus Session Molecular Nanostructures on Surfaces: On-Surface Synthesis and Single-Molecule Manipulation I
O 8.7: Vortrag
Montag, 17. März 2025, 12:15–12:30, H24
Theoretical Investigation of Dibromopyrene and Iodotriphenylene on Sodium Chloride Coated Copper Substrate — •Florian Pfeiffer1, Julian Ernst1, André Schirmeisen2, Daniel Ebeling2, and Simone Sanna1 — 1Institute for Theoretical Physics, Justus Liebig University Giessen, Germany — 2Institute for Applied Physics, Justus Liebig University Giessen, Germany
Organic 2D materials are of great interest for various applications in molecular electronics. Increasingly sophisticated methods of on-surface manipulation via probe tips extend the scope of possible structure modifications to tune the (electronic) properties of such nanostructures.
Halogenated organic precursors such as DBP and IT are the building blocks for the assembly of more complex structures. A sodium chloride bilayer helps to electronically decouple the metallic Cu(111) substrate from adsorbates, increasing mobility and thus simplifying manipulation.
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 scanning tunneling and 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