Graphene nano-ribbon formation through hydrogen-induced unzipping of carbon nanotubes

Abstract

Longitudinal unzipping of carbon nanotubes (CNTs) can create graphene nano-ribbons (GNRs) with predetermined width. Experiments have used thus far an oxidative-induced unzipping approach that produces residual oxygen impurities. Here, we employ results of first-principles calculations to demonstrate an alternative scenario of GNR formation. We show that hydrogen loading at open CNT ends leads to successive C–C bond breaking and opening of CNTs to GNRs with edge morphologies that depend on CNT chirality. We also show that re-zipping of partially open CNTs can lead to new type of materials, for example, CNTs with lines of oxygen inter-carbon bridges.