Formation of helical polyphenyl nanostructures on carbon nanotubes

Abstract In this manuscript, helical polyphenyl (PP) nanostructures were formed on single-wall carbon nanotubes (SWCNT) through self-assemble process which was investigated by a molecular dynamics simulation. The results displayed that the linear polyphenyl changed into helical structure and finally a core–shell structure was formed. The formation mechanism of whole process was also exhibited. Furthermore, some influence factors such as the initial angle between polyphenyl chain and nanotube axis, the diameter of carbon nanotube were also displayed. Moreover, the interactions between different halogenated benzene polymer and carbon nanotube were also studied. The new geometrical structures between polyphenyl and single-wall carbon nanotubes may attract more attention in chemical functionalization and helical polymer synthesis, which may be helpful for fabricating nanoscale devices.