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

WHS Brandao and AL Aguiar and LA Ribeiro and DS Galvao and JM De Sousa, CHEMPHYSCHEM, 22, 701-707 (2021).

DOI: 10.1002/cphc.202000840

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 (on; 0THORN and o0; nTHORN) 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 (o0; nTHORN) can stand a higher strain load before fracturing when contrasted to the zigzag-like ones (on; 0THORN). Moreover, it was obtained that Young's modulus (Y-Mod) (750-900 GPa) and ultimate strength (sUS) (120150 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 sUS values for the o0; nTHORN showed a quasi-linear dependence with the temperature, the on; 0THORN exhibited no clear trends.

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