Multiple graphdiyne-like chains self-assemble into carbon nanotubes

The formation process of core–shell structure from multiple graphdiyne-like chains and carbon nanotube is investigated by a molecular dynamics simulation. Multiple graphdiyne-like chains self-curl into helical structures located inside carbon nanotubes. The entire process involves two steps: sliding and twisting. A detailed analysis is conducted on the formation mechanism. Both the van der Waals potential well and the π–π stacking interaction between carbon nanotube and graphdiyne-like chains play a major role in the self-assemble process. Furthermore, the influence factors such as the number of graphdiyne-like chains, the diameter of carbon nanotube, the length of carbon nanotube, the length of graphdiyne-like chains, and the simulation temperature is also investigated. The research results are an important theoretical basis for manufacturing high-quality carbon nanomaterials and other novel nanostructures.