▎ 摘　　要

Ab initio calculations using density functional theory (DFT) have been performed in order to study defects in graphene. The structural distortions that can be observed when multi-atom vacancies are created in graphene and the net magnetic moment that can eventually appear are characterized for a variety of vacancy sizes and shapes. We conclude that the configuration arising in the construction of multivacancies in graphene can unambiguously indicate whether a magnetic response of the defected system is to be expected. Making use of the shape of the complementary figure-i.e. the geometric figure of the atomic arrangement that is extracted from graphene when the multivacancy is created-it is possible to construct a set of rules by means of which the optimized structural and magnetic behavior can be predicted. The validity of the rules is determined through DFT calculations.