Dresden 2020 – scientific programme

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O: Fachverband Oberflächenphysik

O 32: Poster Session - Organic Molecules on Inorganic Substrates: Adsorption and Growth

O 32.7: Poster

Monday, March 16, 2020, 18:15–20:00, P1C

Atomistic Modeling of the Synthesis of New Carbon Structures by Surface-Assisted Cyclodehydrogenation — •Florian Wullschläger, Robert Maidl, Sebastian Gsänger, and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg

A new synthesis route for chirality-pure single-walled carbon nanotubes (SWCNTs) has been proposed, which relies on the surface-catalyzed cyclodehydrogenation (CDH) of appropriately designed precursor molecules on Au(111) [1] followed by a new roll-up synthesis technique. Using a hierarchy of methods, from atomistic force-fields to quantum-chemical density-functional theory (DFT) calculations and combining them in QM/MM approaches, we studied the SWCNT formation process in the gas phase and on the Au(111) surface. We were able to identify the crucial reaction step and we could show that structural hindrance leads to an interruption of the current CDH process. The same approach of on-surface cyclodehydrogenation can be used for the synthesis of new forms of carbon allotropes like nanocones, bowls or spoons. First insights into the formation process of nanocones with a porphyrin unit at the tip on Pt(111) surfaces will be shown.

[1] J.R. Sanchez-Valencia, T. Dienel, O. Gröning, I. Shorubalko, A. Mueller, M. Jansen, K. Amsharov, P. Ruffieux, R. Fasel, Nature 512 (2014) 61–64.