Research on carbon "cap" induced self-assembly behavior

There are many types of carbon materials. In this manuscript, a new type of carbon structure, the "carbon cap", is proposed. We employed molecular dynamic simulations to investigate the carbon cap-induced self-assembly mechanism of polyethyne chains. It is found that four carbon caps arranged in parallel can successfully induce the polyethyne chain to self-curl into a helical structure, and all the carbon caps are located inside the helical structure. In addition, the effects of the number of carbon caps, the length of the polyethyne chain, and the simulation temperature on the final configuration were investigated. This study will provide theoretical support for the construction of novel carbon composites. • A new type of carbon structure, the "carbon cap", is proposed. • The carbon cap is utilized to study the self-assembly process of polyethyne chain. • Carbon caps can successfully induce the polyethyne to self-curl into a helical structure.