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- W4313398440 abstract "Spin-crossover (SCO) complexes are being regarded as one of the most promising components of molecular spintronics, since they can exhibit different spin states (high-spin/HS or low-spin/LS) in response to external stimuli. Here, the electronic structure as well as the transport properties of a tetra-coordinated bis(formazanate) Fe(II) SCO complex have been investigated with the DFT + NEGF approach. From the calculated results, the transition between different spin states of the Fe(II) SCO complex is accompanied by a variation of the Fe-N bond length and the dihedral angle between the planes of the ligands. The I-V curves of the molecular junctions revealed that the SCO complexes in different spin configurations display significantly different bias-dependent characteristics. When the bias is above 0.1 V, the current through the HS-configured molecular junction increases rapidly and is significantly greater as compared to that in the LS configuration. Furthermore, the transport properties of the HS-state SCO complex are dominated by spin-up electrons, indicating a strong spin-filtering effect." @default.
- W4313398440 created "2023-01-06" @default.
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- W4313398440 date "2023-01-01" @default.
- W4313398440 modified "2023-09-25" @default.
- W4313398440 title "Spin-dependent transport properties of a tetra-coordinated Fe(II) spin-crossover complex" @default.
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- W4313398440 doi "https://doi.org/10.1016/j.jmmm.2022.170326" @default.
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