SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 10: Organic Molecules on Inorganic Substrates II: Electronic, Optical and Other Properties II

O 10.9: Vortrag

Montag, 27. März 2023, 17:15–17:30, CHE 89

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

Metal-organic interfaces play an important role in organic electronics. Topology, aromaticity, and interface properties are closely connected here as previously shown by experimental and theoretical studies of isomer pairs of alternant and non-alternant adsorbates. While non-alternant 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.

Here, we report data based on periodic DFT calculations for a set of 11 non-alternant molecules in comparison to analogous alternant molecules. Influence of topology on atomic and electronic structure, especially aromaticity, was analyzed based on molecular gas phase calculations. Interface properties were then derived using slab approaches at the example of Cu(111). We report on the interplay of topology and adsorption structure, adsorption energy, and charge transfer.

[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.