Self-folding and self-scrolling mechanisms of edge-deformed graphene sheets : a molecular dynamics study

Pereira Júnior, Marcelo Lopes; Ribeiro Júnior, Luiz Antonio

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DC Field	Value	Language
dc.contributor.author	Pereira Júnior, Marcelo Lopes	-
dc.contributor.author	Ribeiro Júnior, Luiz Antonio	-
dc.date.accessioned	2024-05-22T13:56:13Z	-
dc.date.available	2024-05-22T13:56:13Z	-
dc.date.issued	2021	-
dc.identifier.citation	PEREIRA JUNIOR, Marcelo Lopes; RIBEIRO JUNIOR, Luiz Antonio. Self-folding and self-scrolling mechanisms of edge-deformed graphene sheets: a molecular dynamics study. Physical Chemistry Chemical Physics, [S. l], n. 28, 23, 15313-15318, 2021. DOI: https://doi.org/10.1039/D1CP02117F.	pt_BR
dc.identifier.uri	http://repositorio2.unb.br/jspui/handle/10482/48113	-
dc.language.iso	eng	pt_BR
dc.publisher	Royal Society of Chemistry	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Self-folding and self-scrolling mechanisms of edge-deformed graphene sheets : a molecular dynamics study	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Nanomateriais	pt_BR
dc.subject.keyword	Grafeno	pt_BR
dc.identifier.doi	https://doi.org/10.1039/D1CP02117F	pt_BR
dc.relation.publisherversion	https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp02117f#!	pt_BR
dc.description.abstract1	Graphene-based nanofolds (GNFs) are edge-connected 2D stacked monolayers that originate from single-layer graphene. Graphene-based nanoscrolls (GNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Both GNS and GNF structures induce significant changes in the mechanical and optoelectronic properties of single-layer graphene, aggregating new functionalities in carbon-based applications. Here, we carried out fully atomistic reactive (ReaxFF) molecular dynamics simulations to study the self-folding and self-scrolling mechanisms of edge-deformed graphene sheets. We adopted initial armchair edge-scrolled graphene (AESG(ϕ, θ)) structures with similar (or different) twist angles (ϕ, θ) in each edge, mimicking the initial configuration that was experimentally developed to form biscrolled sheets. The results showed that AESG(0, 2π) and AESG(2π, 2π) evolved to single-folded and two-folded fully stacked morphologies, respectively. As a general trend, for twist angles higher than 2π, the self-deformation process of AESG morphologies yields GNSs. Edge twist angles lower than π are not enough for triggering the self-deformation processes. In the AESG(0, 3π) and AESG(3π, 3π) cases, after a relaxation period, their morphology transition towards GNSs occurred rapidly. In the AESG(3π, 3π) dynamics, a metastable biscroll was formed by the interplay between the left- and right-sided partial scrolling while forming a unique GNS. At high-temperature perturbations, the edge folding and scrolling transitions to GNFs and GNSs occurred within an ultrafast time-period. Remarkably, the AESG(2π, 3π) evolved to a dual state that combines folded and scrolled structures in a temperature-independent process.	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
dc.contributor.affiliation	University of Brasília, Institute of Physics	pt_BR
dc.description.unidade	Instituto de Física (IF)	pt_BR
Appears in Collections:	Artigos publicados em periódicos e afins