Influence of iron impurities on defected graphene

The aim of this work is to study the interaction of selected iron cluster impurities and a multivacancy graphene system, in terms of the structural distortion that the impurities cause as well as their magnetic response. While originally, the interaction has been limited to vacancies and isolated metallic atoms, in this case, we consider small iron clusters. This study was undertaken using Density Functional Theory (DFT) calculations. The influence of the iron impurities in the electronic structure of the vacant graphene system is discussed. The main conclusion of this work is that the presence of iron impurities acts lowering the magnetic signal due to the occurrence of spin pairing between carbon and iron, instead of enhancing the possible intrinsic carbon magnetism. (C) 2015 Elsevier B.V. All rights reserved.