Dynamical formation of graphene and graphane nanoscrolls

ML Pereira and LA Ribeiro and DS Galvao and JM De Sousa, CHEMICAL PHYSICS LETTERS, 780, 138919 (2021).

DOI: 10.1016/j.cplett.2021.138919

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).

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