Hydrogenation enabled scrolling of graphene

Abstract

Hydrogenation of graphene leads to local bond distortion of each hydrogenated carbon atom. Therefore, programmable hydrogenation of graphene can open up new pathways to controlling the morphology of graphene and therefore enable the exploration of graphene-based unconventional nanomaterials. Using molecular dynamics simulations, we show that single-sided hydrogenation can cause the scrolling of graphene. If a proper size of the graphene is hydrogenated on one side, the graphene can completely scroll up into a carbon nanoscroll (CNS) that remains stable at room temperature. We perform extensive simulations to delineate a diagram in which three types of scrolling behaviour of partially single-sided hydrogenated graphene are identified in the parameter space spanned by the hydrogenation size and the graphene size. Such a diagram can serve as quantitative guidelines that shed important light on a feasible solution to address the challenge of fabricating high-quality CNSs, whose open topology holds promise to enable novel nanodevices.