First-principles study of an iron-based molecule grafted on graphene
Institut Néel, CNRS-UJF-INP - BP 166, 38042 Grenoble cedex 9, France, EU
2 Institut de Minéralogie et Physique des Milieux Condensées, CNRS-UMR 7590, Université Pierre et Marie Curie-Paris 6, Université Denis Diderot-Paris 7, IPGP - F-75252 Paris, France, EU
Accepted: 14 October 2011
Motivated by recent experimental studies on single molecular magnets grafted on graphene and single-walled carbon nanotubes, we investigate the structural, electronic, and magnetic properties of an iron-based magnetic molecule grafted on a graphene sheet using ab initio calculations. In particular, the induced charge transfer and magnetization are described in terms of the coupling between the molecule and the graphene orbitals. This interaction and its effects on graphene electronic properties are determined and discussed in view of the potential utilization of graphene in spintronics.
PACS: 73.22.Pr – Electronic structure of graphene / 75.30.Hx – Magnetic impurity interactions / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EPLA, 2011