A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll

Pereira Júnior, Marcelo Lopes; Cunha, Wiliam Ferreira da; Galvão, Douglas Soares; Ribeiro Júnior, Luiz Antônio

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Campo DC	Valor	Idioma
dc.contributor.author	Pereira Júnior, Marcelo Lopes	-
dc.contributor.author	Cunha, Wiliam Ferreira da	-
dc.contributor.author	Galvão, Douglas Soares	-
dc.contributor.author	Ribeiro Júnior, Luiz Antônio	-
dc.date.accessioned	2021-06-07T19:00:52Z	-
dc.date.available	2021-06-07T19:00:52Z	-
dc.date.issued	2021	-
dc.identifier.citation	PEREIRA JÚNIOR, Marcelo Lopes et al. A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll. Physical Chemistry Chemical Physics, n. 15, 2021. DOI: https://doi.org/10.1039/D0CP06613C.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41106	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Royal Society of Chemistry	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Dinâmica molecular	pt_BR
dc.subject.keyword	Propriedades mecânicas	pt_BR
dc.subject.keyword	Carbono	pt_BR
dc.subject.keyword	Nanotubos de carbono	pt_BR
dc.identifier.doi	https://doi.org/10.1039/D0CP06613C	pt_BR
dc.relation.publisherversion	https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp06613c#!divAbstract	pt_BR
dc.description.abstract1	Recently, laser-assisted chemical vapor deposition has been used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC). MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight atom rings, which is different from that of disordered graphene. More recently, amorphous MAC-based nanotubes (a-CNT) and nanoscrolls (a-CNS) were proposed. In this work, we have investigated (through fully atomistic reactive molecular dynamics simulations) the mechanical properties and sublimation points of pristine and a-CNT and a-CNS. The results showed that a-CNT and a-CNS have distinct elastic properties and fracture patterns compared to those of their pristine analogs. Both a-CNT and a-CNS presented a non-elastic regime before their total rupture, whereas the CNT and CNS underwent a direct conversion to fractured forms after a critical strain threshold. The critical strain values for the fracture of the a-CNT and a-CNS are about 30% and 25%, respectively, and they are lower than those of the corresponding CNT and CNS cases. Although less resilient to tension, the amorphous tubular structures have similar thermal stability in relation to the pristine cases with sublimation points of 5500 K, 6300 K, 5100 K, and 5900 K for a-CNT, CNT, a-CNS, and CNS, respectively. An interesting result is that the nanostructure behavior is substantially different depending on whether it is a nanotube or a nanoscroll, thus indicating that the topology plays an important role in defining its elastic properties.	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0001-9058-510X	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0001-7468-2946	pt_BR
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