Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures

TL;DR

This study uses atomistic simulations to analyze the structural and thermal stability of graphyne and graphdiyne nanoscrolls, revealing their potential stability but lower stability compared to graphene scrolls due to porosity effects.

Contribution

First comprehensive simulation-based analysis of the stability of various graphyne and graphdiyne nanoscrolls at high temperatures.

Findings

Stable nanoscrolls can be formed for all studied structures.

Graphyne and graphdiyne scrolls are less stable than graphene scrolls.

Porosity reduces π-π stacking interactions, affecting stability.

Abstract

Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the co-existence 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 up into papyrus-like structures. In this work we investigated through fully atomistic reactive molecular dynamics simulations the structural and thermal (up to 1000K) stability of alpha,beta,gamma-graphyne and alpha,beta,gamma-graphdiyne scrolls. Our results show that stable nanoscrolls can be formed for all the structures investigated here, although they are less stable than corresponding graphene scrolls. This can be explained as a consequence of the higher graphyne/graphdiyne structural porosity in relation to graphene, which results in decreased {\pi}-{\pi} stacking interactions.