Classical molecular dynamics investigations of biphenyl-based carbon nano membranes

Abstract

Free-standing carbon nanomembranes (CNM) with molecular thickness and macroscopic size are fascinating objects both for fundamental reasons and for applications in nanotechnology. Although being made from simple and identical precursors their internal structure is not fully known and hard to simulate due to the large system size that is necessary to draw definite conclusions. We performed large-scale classical molecular dynamics investigations of biphenyl-based carbon nanomembranes. We show that one-dimensional graphene-like stripes constitute a highly symmetric quasi one-dimensional ground state. This state does not crosslink. Instead crosslinked structures are formed from highly excited precursors with a sufficient amount of broken phenyls. The internal structure of CNM is very likely a disordered metastable state which is formed in the process of cooling.

8 pages, 4 figures

References in corpus (2)

• One nanometer thin carbon nanosheets with tunable conductivity and stiffness
• Functional single-layer graphene sheets from aromatic monolayers

Cited by in corpus (4)

• Young's moduli of carbon materials investigated by various classical molecular dynamics schemes
• 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
• Revealing the innate sub-nanometer porous structure of carbon nanomembranes with molecular dynamics simulations and highly charged ion spectroscopy