Simulation of graphene–fullerene nanohybrid structure

[摘要] In the present simulation study, the structure and dynamics of graphene–fullerene nanocomposite has been investigated using all atom molecular dynamics simulation technique. The formation of graphene–fullerene nanocomposite constituting graphene and self-assembly of 12 bucky balls has been demonstrated. The structure, size, interparticle separation, spatial distribution, temperature effect, mobility and conformation of graphene–fullerene nanocomposite, and the influence of single and two layers of graphene on the structure of graphene–fullerene nanocomposite have been determined and discussed in detail. This simulation result may possibly aid the design and development of graphene–fullerene hybrid nanomaterials for future biological and technological applications.

[学科分类] 材料工程

[关键词] Graphene;fullerene;nanohybrid;self-assembly;molecular dynamics simulation.