title: Spin currents and filtering behavior in zigzag graphene nanoribbons with adsorbed molybdenum chains.
abstract: By means of density-functional-theoretic calculations, we investigated the structural, electronic and transport properties of hydrogen-passivated zigzag graphene nanoribbons (ZGNRs) on which a one-atom-thick Mo chain was adsorbed (with or without one or two missing atoms), or in which the passivating hydrogen atoms were replaced by Mo atoms. Mo-passivated ZGNRs proved to be nonmagnetic. ZGNRs with an adsorbed defect-free Mo chain were most stable with the Mo atoms forming dimers above edge bay sites, which suppressed the magnetic moments of the C atoms in that half of the ribbon; around the Fermi level of these systems, each spin component had a transmission channel via the Mo spz band and one had an additional channel created by polarization of the ZGNR π* band, leading to a net spin current. The absence of an Mo dimer from an Mo chain adsorbed at the ZGNR edge made the system a perfect spin filter at low voltage bias by suppressing the Mo spz band channels. Thus this last kind of hybrid system is a potential spin valve.
authors.affiliation: Department of Chemistry, University of Fribourg, CH-1700 Fribourg, Switzerland. Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, E-47011 Valladolid, Spain.
authors.forename: A
authors.initials: A
authors.lastname: García-Fuente
authors.forename: L J
authors.initials: LJ
authors.lastname: Gallego
authors.forename: A
authors.initials: A
authors.lastname: Vega