The carrier doping effects on the magnetic properties of defective graphene with a hydrogen chemisorbed single-atom vacancy(H-GSV)are investigated by performing extensive spin-polarized first-principles calculations.Theoretical results show that the quasi-localized pz-derived states around the Fermi level are responsible for the weakened magnetic moment(MM)and magnetic stabilized energy(MSE)of the H-GSV under carrier doping.The mechanism of reduced MSE in the carrier doped H-GSV can be well understood by the Heisenberg magnetic coupling model due to the response of these p_(z)-derived states to the carrier doping.Within the examined range of carrier doping concentration,the total MM of H-GSV is always larger than 1.0μ_(B) with μ_(B) representing the Bohr magneton,which is mainly contributed by the localized sp^(2) states of the unsaturated C atom around the vacancy.These findings of H-GSV provide fundamental insight into defective graphene and help to understand the related experimental observations.
LEI Shu-LaiLI BinHUANG JingLI Qun-XiangYANG Jin-Long
