▎ 摘　　要

We study the effects of point surface defects combined with substitutional doping on the structural and electronic properties of graphene. Our calculations are carried out using an ab initio density functional pseudopotential computational method combined with the generalized gradient approximation for the exchange-correlation functional. The equilibrium geometries, electronic density of states, and the charge transfer of boron (B)- and nitrogen (N)-doped graphene sheets are examined in the presence of Stone-Wales defects and vacancies. Structural optimization shows that impurities combined with the point surface defects induce substantial structural changes in graphene. We find that introducing a vacancy into B- and N-doped graphene sheets changes the spatial distribution of the neighbor atoms, particularly those located around the vacancy. Our calculations show that the point surface defects with B and N impurity atoms have a significant effect on the electronic structure of graphene. These results suggest that substitutional doping with point defects can be used to modify the electronic properties and the surface reactivity of graphene.