Investigating the effect of electric field on the adsorption of C60 onto graphene from density functional tight-binding simulations

Abstract

Self-consistent charge density functional tight-binding simulations are performed to investigate the adjustments of adsorption behaviors of C60 onto perfect or defective graphene owing to the applied electrical field. For the C60 adsorbed on the perfect graphene, the effect of the applied electrical field on the physical adsorption is visually displayed from the Mulliken charges on the atoms of the C60-graphene nanohybrid systems. When the C60 is adsorbed on the graphene with one vacancy, the differential charge density and optimized geometry as well as the adsorption energy are used to identify chemical, physical, or no adsorption. The applied electric field can adjust adsorption behaviors for some configurations accompanying with the atom arrangements in the graphene.