On the mechanical properties of popgraphene-based nanotubes : a reactive molecular dynamics study

Brandão, W. H. S.; Aguiar, A. L.; Ribeiro Júnior, Luiz Antônio; Galvão, D. S.; Sousa, J. M. de

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Campo DC	Valor	Idioma
dc.contributor.author	Brandão, W. H. S.	-
dc.contributor.author	Aguiar, A. L.	-
dc.contributor.author	Ribeiro Júnior, Luiz Antônio	-
dc.contributor.author	Galvão, D. S.	-
dc.contributor.author	Sousa, J. M. de	-
dc.date.accessioned	2021-05-25T12:53:05Z	-
dc.date.available	2021-05-25T12:53:05Z	-
dc.date.issued	2021-01-16	-
dc.identifier.citation	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	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41008	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Wiley	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	On the mechanical properties of popgraphene-based nanotubes : a reactive molecular dynamics study	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Nanotubos de carbono - propriedades mecânicas	pt_BR
dc.subject.keyword	Nanotecnologia	pt_BR
dc.identifier.doi	https://doi.org/10.1002/cphc.202000840	pt_BR
dc.relation.publisherversion	https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202000840	pt_BR
dc.description.abstract1	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.	pt_BR
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