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 ([V(2)Ant](infinity)) and [V(4)(BNAnt)(2)](infinity) (where BNAnt is B-N analogue of anthracene) for their possible application in spintronics. From our calculations, we find that one-dimensional [V(2)Ant](infinity) and [V(4)(BNAnt)(2)](infinity) wires exhibit robust ferromagnetic half-metallic and metallic behavior, respectively. The finite sized V(6)Ant(2) and V(6)(BNAnt)(2) clusters are also found to exhibit efficient spin filter properties when coupled to graphene electrodes on either side.