Stability and magnetism in complex multivacancy graphene systems

Abstract

This work is focused in the stability and magnetic properties of complex graphene multivacancy systems, studied by Density Functional Theory calculations. The removal of a sequence of carbon atoms -i.e. the complementary figure- leads to these multivacancy systems. We show evidence that dendritic-like complementary figures yield to very stable defected graphene structures. If this dendritic complementary figure is aliphatic, the stress of the defected graphene system is enough to decrease the symmetry of such a system. In the cases that the complementary figure is based in phenyl- or pyrenyl-like cores, the remaining system with the vacancy will preserve the symmetry of the removed segment yielding to flower-like structures after optimization. This has consequences in the magnetic arrangement based on the dangling bonds located at the loose vertices of the pentagonal rings. The cases with orthogonal anisotropy, the magnetic order is driven by the symmetry of the vacancy system -i.e. the symmetry of the complementary figure-.