Multiple helical configuration and quantity threshold of graphene nanoribbons inside a single-walled carbon nanotube

Molecular dynamics simulation has been carried out to explore the configuration and quantity threshold of multiple graphene nanoribbons (GNRs) in single-walled carbon nanotube (SWCNT). The simulation results showed that several GNRs tangled together to form a perfect spiral structure to maximize the π-π stacking area when filling inside SWCNT. The formation of multiple helical configuration is influenced by the combined effect of structure stability, initial arrangement and tube space, meanwhile its forming time is related to helical angle. The simulated threshold of GNRs in SWCNT decreases with GNR width but increases with SWCNT diameter, and two formulas have come up in this study to estimate the quantity threshold for GNRs. It has been found that multilayered graphite is hard to be stripped in SWCNT because the special helical configuration with incompletely separated GNRs is metastable. This work provides a possibility to control the configuration of GNR@SWCNT.