Confined hetero double helix structure induced by graphene nanoribbon

Abstract Molecules with helical structure have fascinating optical and electronic properties due to their inherently chiral non-planar structure. To template flexible polyethylene (PE) chain into helical structure rather than randomly insertion into carbon nanotube (CNT), graphene nanoribbon (GNR) has been induced to the CNT/PE system achieving confined hetero-double-helical nanostructures (HDHNSs) implemented by molecular dynamics (MD) simulations. The strong interaction between the CNT and GNR activate and guide the helical encapsulation of the PE chain by the van der Waals (vdWs) and π – π stacking interaction among the CNT, GNR and PE chain. Meanwhile, the GNR size (length, width), PE chain length and CNT size (length, diameter) significantly influences the self-assembly process. The chirality has a little effect on the final structure. In addition, multiple GNRs and PE chains confined inside CNTs and the spiral wrapping of the PE chain and the GNR onto the CNT are also researched. This study provides novel strategies for designing and fabricating confined HDHNSs inside CNT and eventually on their applications in extensive fields involving medicine, chemistry, biology, and even power source.