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

TL;DR

This paper uses classical molecular dynamics to model the formation, structure, and mechanical properties of carbon nanomembranes, providing insights into their stability, pore structure, and mechanical strength.

Contribution

It presents the first systematic theoretical modeling of carbon nanomembranes formation and properties under realistic conditions using classical molecular dynamics.

Findings

Stable membrane formation scenarios identified

Membranes possess experimentally observed pores

Young's modulus is higher than experimental values

Abstract

Carbon nanomembranes made from aromatic precursor molecules are free standing 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 first 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.