Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations

Abstract

Nanoscrolls are tube-like structures formed when a sheet or ribbon of material is rolled up into a cylinder, creating a hollow tube with a diameter on the nanoscale -much like papyrus. Carbon nanoscrolls have unique properties that make them useful in various applications, such as energy storage, catalysis, and drug delivery. In this study, we employed classical molecular dynamics simulations to investigate the formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride (hBN) nanoribbons. Using a carbon nanotube (CNT) as a template to trigger their collapsing, we found that graphene/graphene, graphene/hBN, and hBN/hBN could form CNT-wrapped nanoscrolls at ultrafast speeds. We also confirmed that these nanoscrolls are thermally stable and discussed the other products formed from the interaction of these complexes and their temperature dependence. Gr/Gr and hBN/Gr nanoscrolls exhibit similar interlayer distances, while hBN/hBN nanoscrolls have wider interlayer distances than the other two types of composite nanoscrolls. These features suggest that hBN/hBN composite nanoscrolls could more efficiently capture small molecules due to their greater interlayer spacing.