Fig. 3
From: Controlled spin switching in a metallocene molecular junction
Structural and magnetization analysis of the molecular junction. a Structure of the calculated molecular junction, including the main relevant distance parameters. b The panels show how the structural parameters d 1, d 2, d 3, ΔΘ change as a function of d. The structure of the molecular junction for: c the tunneling regime (d = 12.17 Å), d the transition between the tunneling and the contact regimes (d = 11.14 Å), and e the contact regime (d= 9.66 Å). f Total transmission (black line) and the transmission per spin channel (red and blue lines) at the Fermi level for the explored configurations. g Magnetization of: Nc (black), Ni (red), Cu atom (green) as a function of d. Full symbols correspond to SIESTA (Mulliken) results and open symbols to VASP (Bader) results
