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 2D carbon allotrope composed 5-8-5 rings. We carried out fully atomistic reactive (ReaxFF) molecular dynamics for PopNTs different chiralities ( ) and/or diameters at temperatures (from 300 up to 1200 K). Results showed that tubes are thermally stable (at least All presented stress/strain curves with quasi-linear behavior followed by an abrupt drop stress values. Interestingly, armchair-like can stand higher strain load before fracturing when contrasted zigzag-like ones ). Moreover, it was obtained Young's modulus (YMod) (750–900 GPa) ultimate strength (?US) (120–150 values similar reported conventional armchair zigzag nanotubes. YMod not significantly temperature-dependent. While ?US dependence temperature, exhibited no clear trends.