Structural and Mechanical Properties of Scrolled 2D Carbon-based Graphyne and Graphdiyne Structures

Graphynes (GP) and Graphdiynes (GDP) are the generic names of 2D carbon allotropes structures. In contrast to graphene, which is composed only of sp2 carbon atoms, in GP and GDP acetylenic groups connect benzenoid-like hexagonal rings, which leads to the coexistence of sp and sp2 hybridized carbon atoms. In this work we investigated through fully atomistic molecular dynamics simulations the structural and thermal stability of GP and GDP nanoscrolls (nanostructures rolled up into papyrus-like structures). Our results showed that stable GP and GDP nanoscrolls could be formed although they are less stable than the corresponding graphene ones. This can be explained as a consequence that GP and GDP are porous structures with decreased pi-pi interactions. Possible applications of these structures are also discussed.