Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 49: Poster: Nanostructures on Surfaces I

O 49.11: Poster

Dienstag, 13. März 2018, 18:15–20:30, Poster A

Simulation of reversibly interlocked SWCNTs — •Sebastian Gsänger and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg

In chemical functionalization of single-walled carbon nanotubes (SWCNTs), usually one has to compromise between altering the structure of the nanotube via covalent attachment of the adsorbates or by forming rather fragile supramolecular complexes. An alternative, which combines having only non-covalently bound species but leads to very stable structures, is the concept of mechanically interlocking the CNT inside the adsorbate molecule. Specifically, we explore adsorbates which allow for a reversible ring closure in the rotaxane-forming step, therefore promising greater yields and a better control of the target structure. By combining classical molecular dynamics with DFT and metadynamics in a QM/MM approach we shed light on the adsorption behavior and the ring-closure reaction in different environments.