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Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls

Published online by Cambridge University Press:  01 February 2017

Daniel Solis
Affiliation:
Applied Physics Department, University of Campinas - UNICAMP, Campinas-SP 13083-959, Campinas-SP, Brazil
Cristiano F. Woellner*
Affiliation:
Applied Physics Department, University of Campinas - UNICAMP, Campinas-SP 13083-959, Campinas-SP, Brazil Department of Materials Science and Nano Engineering, Rice University, Houston, Texas, USA
Daiane D. Borges
Affiliation:
Applied Physics Department, University of Campinas - UNICAMP, Campinas-SP 13083-959, Campinas-SP, Brazil
Douglas S. Galvao
Affiliation:
Applied Physics Department, University of Campinas - UNICAMP, Campinas-SP 13083-959, Campinas-SP, Brazil
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Abstract

Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 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 (α, β, and δ 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.

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Copyright
Copyright © Materials Research Society 2017 

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