Computer simulation and study of radiation defects in graphene

Computer simulation has been used to study the properties of radiation defects in a graphene sheet. Several possible stable configurations of 3D radiation defects in graphene have been simulated. Several types of absorbed species were calculated involving a single carbon atom and a dumbbell absorbed at graphene sheet surface and a dumbbell configuration at a vacancy created by radiation knocking out a carbon atom. The calculations also included the effect of structural relaxation. The defect caused by the atom being displaced from the structure converted the sheet from metallic to semiconducting.