Self-assembly of free-standing graphene nano-ribbons

We performed molecular dynamics (MD) simulations to investigate the self-assembly of a free-standing graphene nano-ribbon (GNR). It was found that the kinetic pathway of a GNR is dictated by both the complex energy landscape, which drives the GNR towards a low energy regular conformation, and the formation of locking frustrations, which traps the GNR at a metastable state with an irregular conformation. For an initially planar GNR, we observed a regularly folded conformation over a finite range of GNR lengths. Using an energy minimization approach, we were able to predict the number of folds in this regularly folded conformation. ► Explored the evolutionary kinetic pathway of a GNR during self-assembly. ► Observed that locking frustration traps the GNR in a local energy minima. ► Identified several distinctive conformation zones for initially planar GNR. ► Interestingly, one conformation zone is that of a regularly folded conformation. ► Performed thermodynamics analysis on the GNR self-assembled conformation.