Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/344778
Type: Artigo
Title: Mechanical and thermal stability of graphyne and graphdiyne nanoscrolls
Author: Solis, D.
Woellner, C.
Borges, D. D.
Galvao, D. S.
Abstract: Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp(2) and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these structures have been experimentally realized. Graphyne nanoscrolls are structures obtained by rolling up graphyne sheets into papyrus-like structures. In this work, we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of nanoscroll formation for a series of graphyne (alpha, beta, and delta types) structures. We have also investigated their thermal stability for a temperature range of 200-1000K. Our results show that stable nanoscrolls can be formed for all structures considered here. Their stability depends on a critical value of the ratio between length and height of the graphyne sheets. Our findings also show that these structures are structurally less stable then graphene-based nanoscrolls. This can be explained by the graphyne higher structural porosity which results in a decreased pi-pi stacking interactions.
Subject: Nanoestrutura
Porosidade
Carbono
Nanostructures
Porosity
Carbon
Country: Estados Unidos
Editor: Cambridge University Press
Rights: fechado
Identifier DOI: 10.1557/adv.2017.130
Address: https://www.cambridge.org/core/journals/mrs-advances/article/mechanical-and-thermal-stability-of-graphyne-and-graphdiyne-nanoscrolls/202E7B7C471411200DE9D05C264726B8
Date Issue: 2017
Appears in Collections:IFGW - Artigos e Outros Documentos

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