Spin-polarized transport properties of Mn@Au6 cluster

We explore the spin-polarized electronic structures and transport properties of Mn@Au6 cluster. The ab initio modeling is performed by combining the spin-polarized density functional theory with nonequilibrium Green’s function formalism. Theoretical results clearly reveal that the central Mn atom anti-ferromagnetically couples with the Au6 ring and the cluster magnetic moment is 3.0 μB. The spin-resolved transmission spectra of Mn@Au6 sandwiched between two Li (1 0 0) electrodes exhibit robust spin filtering effect. The conductance of Mn@Au6 at the small bias voltage is mainly determined by the spin-up electrons. The findings indicate that Mn@Au6 cluster holds promise in molecular spintronics applications.