The Effects of Hydrogenation on the Self-Scrolling Dynamics of Graphene Nanoribbons.

Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. We used fully-atomistic reactive (ReaxFF) MD simulations to investigate the hydrogenation effects on the self-scrolling process of graphene and graphane (hydrogenated graphene) nanoribbons interacting with a CNT. We have considered different configurations: (1) graphene/graphene/CNT; (2) graphene/graphane/CNT, (3) graphane/graphane/CNT; and different temperatures, $300$, $600$, and $1000$ K. Our results show that the scroll formation is possible for configuration (1), for all temperatures. For the configuration (2) only for $300$ and $600$ K, while no scroll was observed for (3). The scroll formation is characterized by the existence of an energy plateau in the total energy as a function of the simulation time. For all the investigated structures, there is no formation of covalent bonds between nanoribbons and CNT, or among the scrolled nanoribbon layers.