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DS: Fachverband Dünne Schichten

DS 11: Poster I (joint session DS/MM/O)

DS 11.6: Poster

Wednesday, March 20, 2024, 17:00–19:00, Poster B

Creating realistic carbon nanomembranes using molecular dynamics model simulations — •Levin Mihlan¹, Anna Niggas², Filip Vukovic², Jürgen Schnack¹, and Richard A. Wilhelm² — ¹Universität Bielefeld, Deutschland — ²TU Wien, Österreich

1nm thin carbon nanomembranes (CNMs) are synthesized from aromatic self-assembled monolayers (SAMs) by electron-induced crosslinking and supposedly of irregular internal structure, which renders standard spectroscopic characterization very difficult [1]. However MD simulations can offer insights into CNMs' internal structure. Recently, it was shown that the neutralisation dynamics of highly charged ions (HCIs) transmitting through thin materials are very sensitive to the material structure [2]. Hence, HCI spectroscopy may, together with accompanying simulations using a time dependent potential [3], be used to characterize CNMs. In order to obtain model membranes whose mechanical and spectral properties , fit to those of manufactured CNMs, a model process starting from a SAM is implemented as an MD simulation. Structures generated this way can be compared to alternative model structures, which are created by incorporating experimental mechanical properties as input parameters. This approach helps to gain a better understanding of the internal structure of CNMs.

[1] Dementyev et al. ChemPhysChem 21.10 1006 (2020)

[2] Wilhelm, Richard A. Surf.Sci.Rep. Vol 77 Issue 4 (2022)

[3] Wilhelm, Richard A; Grande, Pedro L.Commun.Phys.2,89 (2019)

Keywords: CNM; molecular dynamics; ion scattering; pores; carbon