Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics

J Ehrens and F Gayk and P Vorndamme and T Heitmann and N Biere and D Anselmetti and XH Zhang and A Golzhauser and J Schnack, PHYSICAL REVIEW B, 103, 115416 (2021).

DOI: 10.1103/PhysRevB.103.115416

Carbon nanomembranes made from aromatic precursor molecules are freestanding nanometer-thin materials of macroscopic lateral dimensions. Although produced in various versions for about two decades, not much is known about their internal structure. Here we present a systematic theoretical attempt to model the formation, structure, and mechanical properties of carbon nanomembranes using classical molecular dynamics simulations. We find theoretical production scenarios under which stable membranes form. They possess pores as experimentally observed. Their Young's modulus, however, is systematically larger than experimentally determined.

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