Abstract
We investigate the electronic properties of one-dimensional metal-C6H6 multidecker complexes: chromium(Cr)-benzene(Bz), benzene(Bz)-chromium(Cr)-benzene(Bz)-iron(Fe) wires and CrnBz2 (n = 1, 2, 3) and CrBz2Fem (m = 1, 2) clusters by applying nonequilibrium Green's functions combined with the density-functional theory. We predict that the ground state of the FeBzCrBzFe cluster is 100% spin-polarized. The density of states shows metallic for the spin-up electrons, while a semiconductor gap merges for the spin-down electrons (half-metallic). It is found that there is 92%–97% spin polarization of the electron transmission for the five sandwich molecular junctions constructed by the multilayer metal-benzene organometallic CrnBz2 (n = 1, 2, 3) and CrBz2Fem (m = 1, 2) clusters, which coupled to gold electrodes. In deed, these clusters will perform as nearly perfect spin-filters via the electron transport calculations. The current increases with the cluster length and depends on the bias and spin-up current-voltage characteristics for three kinds of sandwich molecular junctions (Bz2Cr, BzCrBzFe, and Bz2Cr3). It also shows robust negative differential resistance behavior, which is closely related with the evolution of the transmission spectrum under applied bias.
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