▎ 摘　　要

This paper focuses on self-assembly behaviors of graphene with surface topological defects using the atomistic simulation. The self-assembly graphene models are proposed based on three design principles. The systematic self-assembly simulations are performed and compared to achieve their dynamic nature and time dependence based on various design variables. It is found that the constructed self-assembly phase diagrams contain four distinct modes including polygon nanoscroll, polygon nanotube, breathing oscillation and damping vibration, which can be influenced by the number of unit cell along y-direction. Based on surface engineering consideration and reverse design paradigm, a target geometry such as polygon nanotube can be approximated by a graphene surface with programmable ripples and topological defects. Finally, the fundamental building block of self-assembly graphene is analyzed to reflect the self-assembly capacity. The results in this paper can be used to achieve the novel nanostructures and develop the design space of all-graphene-based drug delivery devices.