Regensburg 2019 – scientific programme
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O: Fachverband Oberflächenphysik
O 59: 2D Materials III: Nanomembranes, hBN, and Particle Interactions
O 59.1: Talk
Wednesday, April 3, 2019, 15:00–15:15, H16
Molecular dynamics investigation of Young’s moduli of carbon nanomembranes (CNMs) — •Julian Ehrens1, Florian Gayk1, Tjark Heitmann2, Patrick Vorndamme1, and Jürgen Schnack1 — 1Bielefeld University, Universitätsstraße 25, 33615 Bielefeld, Germany — 2Osnabrück University, Neuer Graben/Schloss, 49074 Osnabrück, Germany
Nanometer thin carbon nanomembranes (CNMs) are made by electron-induced crosslinking of aromatic self-assembled monolayers (SAMs) [1]. Their supposedly irregular internal structure can not be adequately investigated by X-ray diffraction, but by a characterization through physical quantities like solvent permeability and Young’s modulus. In order to propose possible structures of these membranes we investigate various initial configurations of the SAM and excitation processes that mimic the impact of the radiation together with their impact on the Young’s modulus. For all calculations classical molecular dynamics as implemented in LAMMPS is employed. Preliminary studies have been made in benchmarking the accuracy of several classical carbon potentials concerning Young’s moduli [2]. We discuss two methods to obtain the moduli: application of homogeneous scaling and directional strain to the monolayer.
[1] Turchanin et al., Progress in Surface Science, Volume 87, Issues 5-8, May-August 2012, Pages 108-162
[2] Gayk et al., Physica E: Low-dimensional Systems and Nanostructures, Volume 99, May 2018, Pages 215-219