▎ 摘　　要

By first-principles calculations, the electronic properties of chemical modified graphene antidot lattices with hexagonal holes (HexGALs) were investigated. The modified HexGALs adsorbed by carboxyl and amino groups, the vacancy defected HexGALs by removing carbon atoms and the doped HexGALs substitutionally by boron and nitrogen were all studied. It was found that the adsorptions of carboxyl or amino groups on HexGALs cannot lead to the transition from intrinsic semiconductor to p-type or n-type, but can induce the magnetism to nonmagnetic HexGALs in the case of the imbalance adsorption of groups on two sublattices, which is very similar with the case of corresponding vacancy defected HexGALs. But the adsorptions of the second carboxyl and amino tend to kill the magnetism. On the contrary, the substitutional doping of boron and nitrogen in HexGALs cannot induce magnetism but can turn HexGALs to expected p-type and n-type semiconductor, respectively. The appearance of the net magnetism is closely related with the number difference of carbon atoms of two sublattices in the it conjugation network. (c) 2010 Elsevier B.V. All rights reserved.