On the Mechanical Properties of Popgraphene‐Based Nanotubes: a Reactive Molecular Dynamics Study

Abstract

Carbon‐based tubular materials have sparked a great interest in future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical properties of nanotubes generated from popgraphene (PopNTs). Popgraphene is a 2D carbon allotrope composed of 5‐8‐5 rings. We carried out fully atomistic reactive (ReaxFF) molecular dynamics for PopNTs of different chiralities (()n,0 and ()0,n ) and/or diameters and at different temperatures (from 300 up to 1200 K). Results showed that the tubes are thermally stable (at least up to 1200 K). All tubes presented stress/strain curves with a quasi‐linear behavior followed by an abrupt drop of stress values. Interestingly, armchair‐like PopNTs (()0,n ) can stand a higher strain load before fracturing when contrasted to the zigzag‐like ones (()n,0 ). Moreover, it was obtained that Young's modulus (YMod) (750–900 GPa) and ultimate strength (σUS) (120–150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. YMod values obtained for PopNTs are not significantly temperature‐dependent. While the σUS values for the ()0,n showed a quasi‐linear dependence with the temperature, the ()n,0 exhibited no clear trends.

Theoretical investigation of width effects in the electronic and transport properties of carbon nanoribbons with 5-8-5 carbon rings: a first-principles study

“…Since the prediction of POPG structures, several works have investigated their properties and applications as nanotubes 38 and membranes, 39 analyzed the edge shape and hydrogen edge passivation effect in the corresponding carbon nanoribbons, 40,41 and also proposed analogous structures like POP-nitro-graphene. 42 However, the effect of width on the electronic and transport properties of POPG nanoribbons has not been investigated yet in the literature.…”