Coherent Transport through Spin-Crossover Single Molecules

Coherent quantum transport calculations were performed for high- and low-spin states of a mononuclear Fe(II) complex showing spin-crossover behavior using density functional theory methods combined with the non-equilibrium Green functions procedure. The high-spin state has a larger conductivity than the low-spin state; furthermore, it behaves as a spin filter, giving a β-polarized current.