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

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.