Electronic and magnetic structures of coronene-based graphitic nanoribbons

We study the electronic properties of a series of coronene-derived graphitic nanoribbons recently synthesized in a pre-programmed, nanotube assisted, chemical route [Talyzin et al. Nano Lett., 2011, 11, 4352 and Fujihara et al. J. Phys. Chem. C, 2012, 116, 15141]. We employ a combination of density functional theory and spin-polarized tight-binding methods to show how details of the molecular building blocks and their assembly uniquely determine the electronic structure of the resulting ribbon. We demonstrate the onset of multiple magnetic states for these systems and a non-trivial dependence of the electronic bandgap with both atomic structure and spin configuration, which make these coronene-based ribbons potential candidates for applications in nanoelectronics.