Hydrogenation of Ferrimagnetic Graphene on a Co Surface: Significant Enhancement of Spin Moments by C-H Functionality

J Phys Chem Lett. 2012 Sep 20;3(18):2582-7. doi: 10.1021/jz3010283. Epub 2012 Sep 4.

Abstract

Using ab initio density functional theory, we present a novel way of simultaneously enhancing the induced magnetic moment and opening up the band gap of a graphene sheet supported on ferromagnetic transition metal surface. Specifically, we have demonstrated that by simply hydrogenating graphene supported on ferromagnetic Co surface at saturation coverage, (i) there is a six-fold increase in the magnitude of the induced magnetic moment compared with the pristine graphene on the Co surface and (ii) for both the spin-up and the spin-down channels there is a band gap opening at the K-point of the Brillouin zone.

Keywords: Co(0001); density functional theory; graphene; interfaces; magnetization; surfaces; van der Waals interaction.