Helical Self-Assembly of Poly(para-phenylene) Chains Induced by Fullerenes

Molecular dynamics simulations show that two poly­(para-phenylene) (PPP) chains can self-assemble helically to form a regular double-helix structure under the inducement of a fullerene molecule. The cross section of the PPP double helix shows a dumbbell-like shape consisting of two highly strained bulbs on two edges. The contribution of system energy and each energy component to the helical self-assembly is discussed, and the conditions and mechanism are explained. The fullerene diameter, PPP length, temperature, and relative position all have great influence on the helical self-assembly process. The thermal stability of the formed double helix is further tested. Multiple fullerenes, arranged in a string, can easily cause the helical self-assembly of two PPP chains. Three to six PPP chains have a certain probability of forming regular multiple helices under the inducement of fullerenes with an appreciate diameter. This work provides a new idea and theoretical basis for the controllable fabrication of regular helical polymers and related functional nanodevices.