Endohedral Fullerene Fe@C28 Adsorbed on Au(111) Surface as a High-Efficiency Spin Filter: A Theoretical Study.

We present a theoretical study on the adsorption and spin transport properties of magnetic Fe@C28 using Ab initio calculations based on spin density functional theory and non-equilibrium Green's function techniques. Fe@C28 tends to adsorb on the bridge sites in the manner of C-C bonds, and the spin-resolved transmission spectra of Fe@C28 molecular junctions exhibit robust transport spin polarization (TSP). Under small bias voltage, the transport properties of Fe@C28 are mainly determined by the spin-down channel and exhibit a large spin polarization. When compressing the right electrode, the TSP is decreased, but high spin filter efficiency (SFE) is still maintained. These theoretical results indicate that Fe@C28 with a large magnetic moment has potential applications in molecular spintronics.