Novel One-Dimensional Organometallic Half Metals: Vanadium-Cyclopentadienyl, Vanadium-Cyclopentadienyl-Benzene, and Vanadium-Anthracene Wires

By using the density functional theory, we find that organometallic multidecker sandwich clusters V2$n$+1Cp2$n$+2, V$n$(FeCp2)$n$+1 (Cp = cyclopentadienyl), and V2$n$Ant$n$+1 (Ant = anthracene) may have linear structures, and their total magnetic moments generally increase with the cluster size. The one-dimensional (VCp)$\infty $, (VBzVCp)$\infty $ (Bz = benzene), and (V2Ant)$\infty $ wires are predicted to be ferromagnetic half-metals, while the one-dimensional (VCpFeCp)$\infty $ wire is a ferromagnetic semiconductor. The spin transportation calculations show that the finite V2$n$+1Cp2$n$+2 and V$n$(FeCp2)$n$+1 sandwich clusters coupled to gold electrodes are nearly perfect spin-filters.