The enhanced Spin-polarized behavior in single ferrocene molecular junctions

Using density functional theory combined with a non-equilibrium Green’s function approach, Spin transport properties of a single ferrocene molecule in contact with two gold electrodes are investigated. The results clearly reveal that when the anchoring group including thiol groups has been applied in the molecule-electrode junctions, due to shift of the frontier orbitals, it can significantly modify the spin-dependent properties. This will result in to some exciting phenomena such as strong spin-polarized effect on current voltage curve and obvious negative differential resistance behavior. Our results suggest that the proposed molecule with the thiol linkers may hold potential applications in designing molecular spintronic devices.