Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures

DA Solis and DD Borges and CF Woellner and DS Galvao, ACS APPLIED MATERIALS & INTERFACES, 11, 2670-2676 (2019).

DOI: 10.1021/acsami.8b03481

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 sp(2) 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 alpha,beta,gamma- graphyne and alpha,beta,gamma-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 pi-pi stacking interactions decrease.

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