One-dimensional organometallic V-anthracene wire and its B-N analogue: efficient half-metallic spin filters

Abstract

Using density functional theory, we have investigated the structural, electronic and magnetic properties of infinitely periodic organometallic vanadium-anthracene ([V₂Ant]_∞) and [V₄(BNAnt)₂]_∞ (where BNAnt is B-N analogue of anthracene) for their possible application in spintronics. From our calculations, we find that one-dimensional [V₂Ant]_∞ and [V₄(BNAnt)₂]_∞ wires exhibit robust ferromagnetic half-metallic and metallic behavior, respectively. The finite sized V₆Ant₂ and V₆(BNAnt)₂clusters are also found to exhibit efficient spin filter properties when coupled to grapheneelectrodes on either side.