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Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures
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posted on 2018-06-18, 20:43 authored by Daniel
A. Solis, Daiane D. Borges, Cristiano F. Woellner, Douglas S. GalvãoGraphynes and graphdiynes are generic
names for families of two-dimensional
carbon allotropes, where acetylenic groups connect benzenoid-like
hexagonal rings, with the coexistence of sp and sp2 hybridized
carbon atoms. The main differences between graphynes and graphdiynes
are the number of acetylenic groups (one and two for graphynes and
graphdiynes, respectively). Similarly to graphene nanoscrolls, graphyne
and graphdiynes nanoscrolls are nanosized membranes rolled into papyrus-like
structures. In this work we studied through molecular dynamics simulations,
using reactive potentials, the structural and thermal (up to 1000
K) stability of α,β,γ-graphyne and α,β,γ-graphdiyne
scrolls. Our results demonstrate that stable nanoscrolls can be created
for all the structures studied here, although they are less stable
than corresponding graphene scrolls. This can be elucidated as a result
of the higher graphyne/graphdiyne structural porosity in relation
to graphene, and as a consequence, the π–π stacking
interactions decrease.