Título:	On the mechanical properties of popgraphene-based nanotubes : a reactive molecular dynamics study
Autor(es):	Brandão, W. H. S. Aguiar, A. L. Ribeiro Júnior, Luiz Antônio Galvão, D. S. Sousa, J. M. de
Assunto:	Nanotubos de carbono - propriedades mecânicas Nanotecnologia
Data de publicação:	16-Jan-2021
Editora:	Wiley
Referência:	BRANDÃO, W. H. S. et al. On the mechanical properties of popgraphene-based nanotubes: a reactive molecular dynamics study. ChemPhysChem, v. 22, n. 7, p. 701-707, 07 abr. 2021. DOI: https://doi.org/10.1002/cphc.202000840
Abstract:	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 (urn:x-wiley:14394235:media:cphc202000840:cphc202000840-math-0001 and urn:x-wiley:14394235:media:cphc202000840:cphc202000840-math-0002 ) 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 (urn:x-wiley:14394235:media:cphc202000840:cphc202000840-math-0003 ) can stand a higher strain load before fracturing when contrasted to the zigzag-like ones (urn:x-wiley:14394235:media:cphc202000840:cphc202000840-math-0004 ). 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 urn:x-wiley:14394235:media:cphc202000840:cphc202000840-math-0005 showed a quasi-linear dependence with the temperature, the urn:x-wiley:14394235:media:cphc202000840:cphc202000840-math-0006 exhibited no clear trends.
DOI:	https://doi.org/10.1002/cphc.202000840
Versão da editora:	https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000840
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