Theoretical study of core-shell composite structure made of carbon nanoring and aluminum nanowire

Molecular dynamics (MD) simulations have been performed to investigate the interaction between the carbon nanorings (CNRs) and Al nanowires (NWs). Our results show that the NW can activate, guide and stabilize the self-assembly of the CNR to form a double-deck helix, as a result of the combined action of the van der Waals interaction and the offset face-to-face π-π stacking interaction. The cross section of the NWs has a negligible effect on the helix-forming process, whereas the size (diameter and length) of the CNRs should meet some required conditions to guarantee the helical configuration. It is worth noting that the helical conformation of the hydrogen-terminated CNRs is energetically more stable than scrolling or stacking conformation. Furthermore, we also study how the surface roughness affects the self-assembly of the CNRs.