Collision Energy Dependence of Defect Formation in Graphene

Molecular dynamics simulations are performed using an empirical potential to simulate the collision process of an energetic carbon atom hitting a graphene sheet. According to the different impact locations within the graphene sheet, the incident threshold energies of different defects caused by the collision are determined to be 22 eV for a single vacancy, 36 eV for a divacancy, 60 eV for a Stone-Wales defect, and 65 eV for a hexavacancy. Study of the evolution and stability of the defects formed by these collisions suggests that the single vacancy reconstructs into a pentagon pair and the divacancy transforms into a pentagon-octagon-pentagon configuration. The displacement threshold energy in graphene is investigated by using the dynamical method, and a reasonable value 22.42 eV is clarified by eliminating the heating effect induced by the collision.