Revealing the innate sub-nanometer porous structure of carbon nanomembranes with molecular dynamics simulations and highly charged ion spectroscopy

Abstract

Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these nanomembranes are challenging to study using traditional experimental characterization techniques, primarily due to the radiation-sensitivity of the free-standing membrane. Highly charged ion spectroscopy is a novel characterization method that is able to infer structural details of the carbon nanomembrane without concern of induced damage affecting the measurements. Here we employ molecular dynamics simulations to produce candidate structural models of terphenylthiol-based CNMs with varying degrees of nanoscale porosity, and compare predicted ion charge exchange data and tensile moduli to experiment. The results suggest that the in-vacuum CNM composition likely comprises a significant fraction of under-coordinated carbon, with an open sub-nanometer porous structure. Such a carbon network would be reactive in atmosphere and would be presumably stabilized by hydrogen and oxygen groups under atmospheric conditions.

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References in corpus (6)

• Canonical sampling through velocity-rescaling
• One nanometer thin carbon nanosheets with tunable conductivity and stiffness
• Conversion of self-assembled monolayers into nanocrystalline graphene: Structure and electric transport
• Proton and Li-Ion Permeation through Graphene with Eight-Atom-Ring Defects
• Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics
• Comparison of various schemes to determine the Young's modulus of disordered carbon nanomembranes compared to crystalline graphene