Dynamical formation of graphene and graphane nanoscrolls

Resumo

Keywords: Reactive Molecular Dynamics Graphene Nanoribbons Graphane Nanoribbons Carbon Nanoscrolls Self-Scrolling 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). 1.

CHEMICAL PHYSICS LETTERS, 2021 · Fator de impacto 2,9.

DOI 10.1016/j.cplett.2021.138919