Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures

Graphynes 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