Numberous fullerenes form core–shell structures via graphdiyne-like chain condensation

In this manuscript, a molecular dynamics simulation was used to study the interaction between fullerenes and graphdiyne-like chain. In all these systems, the number of fullerenes is more than six. The result displays that the final configuration changes with the number of fullerenes. At the final moment, all the linearly aligned fullerenes clump together to form nanoaggregates. The whole process goes through three steps: sliding, twisting, and reunion. Both the van der Waals potential well and the π–π stacking interaction between fullerenes and graphdiyne-like chain play a major role in the self-assemble process. When the number of enriched fullerenes is eighteen, they self-assemble to form a core–shell structure. When the number of fullerenes is sixteen, the graphdiyne-like chain forms a lateral "8" shape. In addition, different positions of fullerenes result in different final structures of composite materials. There are also slight differences in the simulation process. The simulation temperature also influences the final configuration. These research results give a potential theoretical basis for the manufacturing of high-quality carbon nanomaterials and other new nanostructures, which have enormous potential applications in optics, hydrogen storage, and supercapacitor or battery energy storage.