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O: Fachverband Oberflächenphysik

O 51: Nanostructures at Surfaces: 1D and 2D Structures and Networks

O 51.21: Poster

Tuesday, March 21, 2017, 18:30–20:30, P1C

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 performing molecular dynamics simulations with the generalized AMBER force field, we identified suitable structures and geometries and analyzed their behaviour and the reaction conditions.