Dynamical Formation of Graphene and Graphane Nanoscrolls

TL;DR

This study uses molecular dynamics simulations to investigate how hydrogenation and temperature influence the self-assembly of graphene and graphane nanoscrolls around carbon nanotubes, revealing conditions that favor scroll formation.

Contribution

It provides new insights into the conditions promoting nanoscroll formation from graphene and graphane nanoribbons interacting with carbon nanotubes.

Findings

Nanoscrolls form for graphene and graphane at 300-1000 K.

Hydrogenation affects the self-scrolling process.

Graphane nanoribbons do not form scrolls around CNTs.

Abstract

Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a carbon nanotube (CNT) have been studied by molecular dynamics simulations for three configurations: (1) graphene/graphene/CNT; (2) graphene/graphane/CNT, and (3) graphane/graphane/CNT. Graphane refers to a fully hydrogenated graphene nanoribbon. Nanoscroll formation is observed for configurations (1) and (2) for temperatures 300-1000 K, while nanoribbons wrap CNT without nanoscroll formation for configuration (3).