One-Dimensional Organometallic V-Anthracene Wire and Its B-N Analogue: Efficient Half-Metallic Spin Filters

Using density functional theory, we have investigated the structural, electronic and magnetic properties of infinitely periodic organometallic vanadium-anthracene (\([V_2Ant]_\infinity)\) 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 \([V_2Ant]_\infinity\) and \([V_4(BNAnt)_2]_\infinity\) wires exhibit robust ferromagnetic half-metallic and metallic behavior, respectively. The finite sized \(V_6Ant_2\) and \(V_6(BNAnt)_2\) clusters are also found to exhibit efficient spin filter properties when coupled to graphene electrodes on either side.