Departamento de Física, Universidade Federal do Piauí, Teresina, Piauí, Brazil.
Institute of Physics, University of Brasília, Brasília, 70910-900, Brazil.
Chemphyschem. 2021 Apr 7;22(7):701-707. doi: 10.1002/cphc.202000840. Epub 2021 Mar 9.
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 ( and ) 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 ( ) can stand a higher strain load before fracturing when contrasted to the zigzag-like ones ( ). Moreover, it was obtained that Young's modulus (Y ) (750-900 GPa) and ultimate strength (σ ) (120-150 GPa) values are similar to the ones reported for conventional armchair and zigzag carbon nanotubes. Y values obtained for PopNTs are not significantly temperature-dependent. While the σ values for the showed a quasi-linear dependence with the temperature, the exhibited no clear trends.
基于碳的管状材料在未来的电子和光电子器件应用中引起了极大的兴趣。在这项工作中，我们通过计算研究了由 poppingraphene（PopNTs）生成的纳米管的机械性能。Popingraphene 是一种由 5-8-5 环组成的二维碳同素异形体。我们对不同手性（ 和 ）和/或直径的 PopNTs 以及不同温度（300 至 1200 K）进行了全原子反应（ReaxFF）分子动力学模拟。结果表明，这些管在至少 1200 K 的温度下是热稳定的。所有的管都呈现出具有准线性行为的应力/应变曲线，随后是应力值的突然下降。有趣的是，与锯齿形 PopNTs（ ）相比，类扶手椅形 PopNTs（ ）在断裂前可以承受更高的应变负载。此外，我们还得到了杨氏模量（Y）（750-900 GPa）和极限强度（σ）（120-150 GPa）的值与传统的扶手椅和锯齿形碳纳米管的报告值相似。对于 PopNTs，Y 值与温度的关系不显著。而对于 ，σ 值与温度呈准线性关系，而 则没有明显的趋势。
