An ab initio density functional theory study was made of the magnetic moments that arise in graphite by creating single C vacancies in a 3-dimensional graphite network using full potential, all electron, spin polarized electronic structure calculations. In previous reports, the appearance of magnetic moments was explained in a 2-dimensional graphene sheet just through the existence of the vacancies itself. The dependence of the arising magnetic moment on the nature and geometry of the vacancies for different super-cells was reported. It was found that the highest value of magnetic moment was obtained for a 3x3x1 super-cell and that the highly diluted 5x5x1 super-cell shows no magnetic ordering. The results obtained here were indicative of the importance of interlayer interactions present in a 3-dimensional stacking. It was concluded that this should not be underestimated when vacancy-based studies on magnetism in graphitic systems were carried out.

Magnetism Induced by Single Carbon Vacancies in a Three-Dimensional Graphitic Network. R.Faccio, H.Pardo, P.A.Denis, R.Y.Oeiras, F.M.Araújo-Moreira, M.Veríssimo-Alves, A.W.Mombrú: Physical Review B, 2008, 77[3], 035416 (6pp)