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.