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