LAUSR

Metal nanoclusters can be anchored at defective sites of graphene sheets to strengthen their thermal stability for potential device applications. A previous transmission electron microscopy (TEM) experimental study on the morphology change of an ultrafine iron cluster embedded in a graphene nanocavity suggests that the underlying reaction mechanism is likely due to solid–solid transformation [ Sci. Rep. 2012, 2, 995]. The morphology change of the Fe cluster may also assist the enlargement of the graphene nanocavity. This TEM experiment reminds us that if the anchoring Fe nanocluster within the graphene nanocavity can efficiently catalyze graphene etching at a certain operation temperature, the device application of graphene–metal nanocluster composites would be largely limited. Herein, we have performed ab initio molecular dynamics (AIMD) simulations of a triangular hexagonal close-packed (HCP) Fe53 cluster in contact with either the edge of the graphene nanocavity or graphene nanoribbon to investigate it...