Título:	A reactive molecular dynamics study on the mechanical properties of a recently synthesized amorphous carbon monolayer converted into a nanotube/nanoscroll
Autor(es):	Pereira Júnior, Marcelo Lopes Cunha, Wiliam Ferreira da Galvão, Douglas Soares Ribeiro Júnior, Luiz Antônio
ORCID:	https://orcid.org/0000-0001-9058-510X https://orcid.org/0000-0001-7468-2946
Assunto:	Dinâmica molecular Propriedades mecânicas Carbono Nanotubos de carbono
Data de publicação:	2021
Editora:	Royal Society of Chemistry
Referência:	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.
Abstract:	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.
DOI:	https://doi.org/10.1039/D0CP06613C
Versão da editora:	https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp06613c#!divAbstract
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