Regensburg 2025 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 14: 2D Materials and their Heterostructures II (joint session DS/HL)

HL 14.4: Vortrag

Dienstag, 18. März 2025, 10:30–10:45, H3

Modeling carbon nanomembranes through molecular dynamics simulations — •Levin Mihlan and Jürgen Schnack — University of Bielefeld

Carbon nanomembranes (CNMs) are nanometer-thin materials synthesized via electron-induced crosslinking of aromatic self-assembled monolayers. CNMs can be functionalized for various applications, initially serving as molecular filters. Due to their presumed irregular internal structure, these membranes pose challenges for standard spectroscopic efforts, often being insufficiently informative [1]. Ehrens et al. initially conducted molecular dynamics simulations to investigate CNM formation, replicating crosslinking and pore formation via momentum transfers in carbon-only systems [2]. Here, we extend the approach by incorporating hydrogen atoms, which may play a critical role in the crosslinking process, even though they largely disappear in the final CNM products. This additionally reduces the number of theoretical assumptions. We examine whether and in what way pores form and analyze properties such as aromaticity, sp content, and Young’s modulus to compare with previous simulations and experiments.

[1] Dementyev, Petr, et al. "Carbon Nanomembranes from Aromatic Carboxylate Precursors" Chem. Phys. Chem 21, 1006 (2020)

[2] Ehrens, Julian, et al. "Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics" Phys. Rev. B 103, 115416 (2021)

Keywords: CNM; molecular dynamics; carbon; pores