Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 65: Poster: Molecular Nanostructures on Surfaces
O 65.5: Poster
Mittwoch, 20. März 2024, 18:00–20:00, Poster C
Theoretical investigation of dibromopyrene on sodium chloride coated copper substrate — •Florian Alexander Pfeiffer1, André Schirmeisen2, Daniel Ebeling2, and Simone Sanna1 — 1Insitute for Theoretical Physics, Justus Liebig University Gießen, Germany — 2Insitute for Applied Physics, Justus Liebig University Gießen, Germany
Organic 2D materials as molecular electronics are of great interest for various applications. Increasingly sophisticated methods of on-surface manipulation extend the scope of possible structure modifications to tune the electronic properties of such nanoarchitectures.
Halogenated organic precursors such as dibromopyrene (DBP) make the building blocks for assembly. A sodium chloride bilayer helps to electronically decouple the metallic surface (here Cu (111)) from the adsorbate, increasing mobility and simplifying manipulation.
Density Functional Theory (DFT) allows for bottom-up ab initio investigations of the system, while experiments reveal insights top-down, yielding mutual benefits. The DFT code of the Vienna Ab initio Simulation Package (VASP) was utilized to calculate adsorption geometry and energy with Potential Energy Surfaces (PES). Diffusion pathways and their energy barriers could be determined using the Nudged Elastic Band (NEB) method.
For further comparability with experimental results simulations of Scanning Tunneling Microscopy (STM) and Atomic Force Microscopy (AFM), utilizing the Probe Particle Model [1], have been calculated.
[1] P. Hapala et al., Phys. Rev. B 90, 085421 (2014).