Dynamical Formation of Graphene and Graphane Nanoscrolls

TL;DR

This study uses molecular dynamics simulations to explore how hydrogenation and temperature influence the self-rolling of graphene and graphane nanoribbons into nanoscrolls around carbon nanotubes, revealing conditions for their formation.

Contribution

It provides new insights into the conditions under which graphene and graphane nanoribbons form nanoscrolls, highlighting the effects of hydrogenation and temperature on the self-assembly process.

Findings

Nanoscrolls form in graphene/graphene and graphene/graphane configurations at specific temperature ranges.

Hydrogenation affects the self-scrolling behavior, enabling or preventing nanoscroll formation.

Graphane nanoribbons do not form nanoscrolls under the studied conditions.

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 configuration (1) and (2) for temperatures 300-1000 and 300-600 K, respectively, while nanoribbons wrap CNT without nanoscroll formation for configuration (3).