The electronic structure of C 6 H 6/Fe 3 O 4 (001) interfaces has been investigated by the
density functional theory. It is found that a weaker interaction exists between C 6 H 6 and Fe
3 O 4 (001) in the adsorption models by comparing with the previous studies. The electronic
states of C 6 H 6 show a slight spin-splitting, which has the potential applications as a
molecular spin filter. Meanwhile, a valence transition from Fe 3+ to Fe 2+ occurs in one
model, which reduces the magnetic moment. The transition can be ascribed to the geometric …