Modeling Non-collinear Spin Transport in Cytochromes

Spin transport has been experimentally confirmed in cytochrome proteins under conditions with and without an external magnetic field.1 Previous computational studies show that spin orbit coupling at the interface plays a key role in spin filtering effects, including those seen in observer chiral induced spin selectivity (CISS).2 A Green’s function density functional theory (GF-DFT) approach was applied to the cytochrome-electrode interface showing the influence of spin-orbit coupling in observed spin transport. Preliminary results show varying amounts of spin filtering with and without spin orbit coupling. We will compare these results for selected electrode materials, showing the impact of spin orbit coupling on transport.

(1) Niman, C. M.; Sukenik, N.; Dang, T.; Nwachukwu, J.; Thirumurthy, M. A.; Jones, A. K.; Naaman, R.; Santra, K.; Das, T. K.; Paltiel, Y.; Baczewski, L. T.; El-Naggar, M. Y. Bacterial Extracellular Electron Transfer Components Are Spin Selective. J. Chem. Phys. 2023, 159 (14), 145101. https://doi.org/10.1063/5.0154211.

(2) Zöllner, M. S.; Saghatchi, A.; Mujica, V.; Herrmann, C. Influence of Electronic Structure Modeling and Junction Structure on First-Principles Chiral Induced Spin Selectivity. J. Chem. Theory Comput. 2020, 16 (12), 7357–7371. https://doi.org/10.1021/acs.jctc.0c00621.