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O: Fachverband Oberflächenphysik

O 6: Nanostructures at Surfaces 1

O 6.6: Talk

Monday, September 5, 2022, 11:45–12:00, S052

Carbon-based low-dimensional materials from first principles — •Niklas Enderlein, Roland Gillen, Sabine Maier, and Janina Maultzsch — Friedrich-Alexander-Universität Erlangen-Nürnberg

Bottom-up synthesis of carbon-based networks from molecular precursors offers a promising path to material design, where the structural, electronic, optical and vibrational properties, in principle, can be tailored through the choice of the precursor structures and functionalization. Prominent examples for this method are chevron-type graphene nanoribbons with defined topology [1] and highly controllable nitrogen incorporation [2], or multifunctional nanoporous graphene [3]. Considering the vast number of possible carbon-based networks, density functional theory (DFT) is a powerful tool for the preselection and design of promising molecular precursors based on the computational prediction of their intrinsic physical properties.

In this spirit, we present the results of recent DFT simulations on potentially interesting carbon-based networks that lend themselves to on-surface bottom-up synthesis through Ullmann coupling of well-defined molecular precursors. We show how the electronic properties are significantly affected by the network topology and the structure of the molecular building blocks, potentially giving rise to novel phenomena. Our results inspire further efforts in the direction of molecular precursor design.

[1] Y. Lee et al., Nano letters 18.11, 7247-7253 (2018)

[2] C. Bronner et al., Angewandte Chemie 125.16, 4518-4521 (2013)

[3] C. Moreno et al., Science 360.6385, 199-203 (2018)