▎ 摘　　要

The properties (geometry, spin, and charge distribution) of a series of flat hexagonal zigzag edged graphene nanodots (GNDs), with interiors modified by centrally located substituent atoms boron and nitrogen and by positive and negative charge, have been calculated using ab initio density functional theory. The doped series X-GND has the stoichiometry C6m2-1XH6m, zigzag size index m = 2, 4, 6, 8, 10 and substituent X = B or N. The undoped parents C6m2H6m with m ]