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We present a theoretical study on the adsorption and spin transport properties of magnetic Fe@C 28 using Ab initio calculations based on spin density functional theory and non-equilibrium Green's function techniques. Fe@C 28 tends to adsorb on the bridge sites in the manner of C-C bonds, and the spin-resolved transmission spectra of Fe@C 28 molecular junctions exhibit robust transport spin polarization (TSP). Under small bias voltage, the transport properties of Fe@C 28 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@C 28 with a large magnetic moment has potential applications in molecular spintronics.

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