The theoretical possibility of a graphene sheet spontaneously scrolling round an iron nanowire

摘要

The interaction between a graphene nanosheet (GNS) and an iron (Fe) nanowire (NW) was studied by molecular dynamics simulations. The Fe NW activates the GNS to spontaneously scroll round it, resulting in a stable core-shell nanostructure. The interaction between the GNS and Fe NW as well as the π-π stacking interaction between GNS layers may be responsible for this unique behavior. A thermodynamic model is proposed to explain the mechanism. The relative orientations of the Fe NW and the GNS have a great effect on the self-scrolling of the GNS.