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

• Main Authors: Ke Xu, Tie Yang, Yu Feng, Xin Ruan, Zhenyan Liu, Guijie Liang, Xiaotian Wang
• Format: Article
• Language: English
• Published: MDPI AG 2019-07-01
• Series: Nanomaterials
• Subjects: molecular spintronics; C₂₈ endohedral fullerene; spin transport properties; spin filter
• Online Access: https://www.mdpi.com/2079-4991/9/8/1068

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.