Organometallic Benzene-Vanadium Wire: A One-Dimensional Half-Metallic Ferromagnet

Abstract

Using density functional theory we perform theoretical investigations of the electronic properties of a freestanding one-dimensional organometallic vanadium-benzene wire. This system represents the limiting case of multidecker Vn(C6H6)(n+1) clusters which can be synthesized with established methods. We predict that the ground state of the wire is a 100% spin-polarized ferromagnet (half-metal). Its density of states is metallic at the Fermi energy for the minority electrons and shows a semiconductor gap for the majority electrons. We find that the half-metallic behavior is conserved up to 12% longitudinal elongation of the wire. Ab initio electron transport calculations reveal that finite size vanadium-benzene clusters coupled to ferromagnetic Ni or Co electrodes will work as nearly perfect spin filters.