Regensburg 2022 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 11: 2D Materials 3 (joint session CPP/DS)

CPP 11.1: Vortrag

Montag, 5. September 2022, 17:15–17:30, H38

On the electronic pi-system of 2D covalent organic frameworks — •Konrad Merkel, Johannes Greiner, and Frank Ortmann — TU München

We investigate a family of 2D hexagonal covalent organic frameworks (COFs) with different linker monomers regarding their electronic structure and pi-conjugation. Molecular orbitals can be obtained from maximally localized Wannier functions and turn out to be sigma- and pi-like orbitals forming distinct sigma- and pi-bands, respectively. The Wannier description enables a detailed analysis of the topology, effective coupling and delocalization of the entire pi-system. We identify conjugated states that are delocalized across multiple building blocks of the COF and show their robustness against perturbations like out-of-plane rotations of molecular fragments and different strength of Anderson disorder. Furthermore, we apply the nucleus-independent chemical shift (NICS), which is an established measure of aromaticity. All results are compared for different types of linker units with different degrees of pi-conjugation.