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O: Fachverband Oberflächenphysik

O 20: Focus Session: Molecular Nanostructures on Surfaces: On-Surface Synthesis and Single-Molecule Manipulation I

O 20.7: Talk

Tuesday, March 19, 2024, 12:15–12:30, HE 101

Screening Nonalternant π-Electron Systems for Metal-Organic Interfaces: Interplay between Topology, Aromaticity, and Adsorption Behavior — •Jakob Schramm and Ralf Tonner-Zech — Wilhelm-Ostwald-Institut, Universität Leipzig, Deutschland

Metal-organic interfaces play an important role in organic electronics. Topology, aromaticity and interface properties are closely related as previously shown by experimental and theoretical studies of isomer pairs of nonalternant and alternant adsorbates. While nonalternant azulene and azupyrene chemisorb on Cu(111), the alternant isomers naphthalene and pyrene physisorb.[1,2]

This promises to be a general trend and can be exploited for interface design. Therefore, we utilize first-principles in-silico screening on a set of nonalternant and alternant molecules. We report data on molecular properties, especially aromaticity, based on simple topological approaches as well as DFT gas phase calculations. Furthermore, interface properties on the Cu(111) surface are reported based on periodic DFT calculations using a slab approach. We are able to show that interface properties are determined by corresponding gas phase properties which can already be derived from simple topological considerations.

[1] B. P. Klein, R. Maurer, R. Tonner, C. Kumpf, I. Swart, J. M. Gottfried et al., Phys. Rev. X. 2019, 9, 011030. [2] B. P. Klein, R. Maurer, G. Hilt, R. Tonner-Zech, A. Schirmeisen, J. M. Gottfried et al., ACS Nano 2022, 16, 11979-11987.

Keywords: Nonalternant; Aromaticity; Adsorption; Metal-organic interface; DFT