On the Mechanical Properties of Popgraphene-based Nanotubes: a Reactive Molecular Dynamics Study

Abstract

Carbon-based tubular materials have sparked a great interest for 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 Pop-NTs of different chiralities ((n, 0) and (0, n)) and/or diameters and at different temperatures (from 300 up to 1200K). Results showed that the tubes are thermally stable (at least up to 1200K). 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 the Young's modulus (Y M od ) (750-900 GPa) and ultimate strength (σ U S ) (120-150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. Y M od values obtained for PopNTs are not significantly temperature dependent. While the σ U S values for the (0, n) showed a quasi-linear dependence with the temperature, the (n, 0) exhibited no clear trends.