Formation of multiple helical structures induced by boron nitride nanotubes

Abstract In this manuscript, a molecular dynamics simulation was used to investigate the formation process of multiple helical nanostructures which was induced by the boron nitride nanotubes. The results displayed that three chains of polyacetylene changed to helical nanostructures in the boron nitride nanotube through self-assemble process. The combined action of the van der Waals potential well and the π–π stacking interaction between the polyacetylene and the inner surface of boron nitride nanotubes results in the formation of helical nanostructures. The chain number of polyacetylene influences the final configuration of polymer. Furthermore, some other influence factors such as the diameter of boron nitride nanotube and the length of polymer were also displayed. The new geometrical structures between polyacetylene and boron nitride nanotubes may attract more attention in chemical functionalization and helical polymer synthesis, which may be helpful for fabricating nanoscale devices.