Abstract
Density functional theory is used in conjunction with the non-equilibrium Green's functions approach to explore the spin polarized charge transport properties of homo-nuclear tri‑chromium and hetero-nuclear chromium‑ruthenium metal-string complexes. The metal strings comprise Cr-Cr-Cr, Cr-Cr-Ru, Cr-Ru-Cr, and Cr-Ru-Ru metal centers that are sandwiched between two Au (111) nano-electrodes. As deduced from the results, the Cr-Cr-Cr metal-string junctions could potentially be exploited in designing an inverter logic circuit to transfer the data at nanoscale. Considerably It also turns out that, among these single molecular junctions, Cr-Cr-Ru and Cr-Ru-Ru exhibit significant spin-up filtering with about 100% efficiency. More importantly, the Cr-Ru-Ru metal string complex demonstrates the negative differential resistance (NDR) effects in addition to its spin filtering properties. To analyze these phenomena, we examine the respective transmission spectra along with the potential drop across all the four metal-string junctions.
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