A First-principles Study of Spin-polarized Transport Properties of a Co-coordination Complex

Based on non-equilibrium Green's function formalism and density functional theory calculations, we investigate the spin-polarized transport properties of a Co-coordination complex between two gold electrodes, in which a Co ion is trapped between two 4-mercaptopyridine molecules. Our results demonstrate that the transmission spectra of the system show distinctive features in the spin-up and spin-down channels. Moreover, the current-voltage curves confirm that the system can exhibit robust spin-filtering effect at finite bias voltage, giving the system potential in molecular spintronics applications.