Vacancy mediated magnetization and healing of a graphene monolayer

Vacancy-induced magnetization of a graphene layer is investigated by means of a first-principles DFT method. Calculations of the formation energy and the magnetization by creating the different number of vacancies in a supercell show that a clustering with a big number of vacancies in the cluster is rather favorable to that of isolated vacancies, homogeneously distributed in the layer. The magnetic moment of a cluster with a big number of vacancies is shown to not be proportional with the vacancy concentration, which is in good agreement with the recent experimental results. Our studies support the idea that, although the vacancies in graphene create a magnetic moment, they do not produce a magnetic ordering. It is shown that, although the Lieb's rule for the magnetization in a hexagonal structure violates, two vacancies, including a di-vacancy, in the supercell generates a quasilocalized state when they belong to the different sublattices and, instead, two vacancies generate an extended state when they belong to the same sublattices. Analytical investigation of the dynamics of carbon atom and vacancy concentrations according to the nonlinear continuity equations shows that the vacancies, produced by irradiation at the middle of a graphene layer, migrate to the edge of the sample, resulting in a specific “segregation” of the vacancy concentration and self-healing of the graphene