Simulation of collisions between buckyballs and graphene sheets

Abstract

The phenomena of buckyball-graphene collisions were investigated by classical molecular dynamics (MD) simulation using the empirical Tersoff potential. Three cases were investigated: collisions between a buckyball and a single-layer graphene; collisions between a nano-onion (a double-layer concentric spherical nanostructure: a C60 in a C320) and a single-layer graphene; collisions between a nano-onion and a double-layer graphene. The impact velocity of the buckyball or nano-onion ranged from 4.37 km/s to 15.31 km/s. Simulation results for the buckyball-graphene collisions show that the buckyball bounces back when the impact velocity is less than 8.75 km/s, sticks to the graphene when the impact velocity is between 8.75 km/s and 12.03 km/s, and breaks when the impact velocity is greater than 12.03 km/s. Similar phenomena are observed for the other two cases. A single buckyball can never go through a single-layer graphene intact; however, the inner structure (C60) of a nano-onion can penetrate through a single-layer graphene without any damage. The energy evolution during the whole simulation process was also studied.