LAUSR

The electronic structure of C6H6/Fe3O4(001) interfaces has been investigated by the density functional theory. It is found that a weaker interaction exists between C6H6 and Fe3O4(001) in the adsorption models by comparing with the previous studies. The electronic states of C6H6 show a slight spin-splitting, which has the potential applications as a molecular spin filter. Meanwhile, a valence transition from Fe3+ to Fe2+ occurs in one model, which reduces the magnetic moment. The transition can be ascribed to the geometric distortion induced by C6H6 adsorption, which depicts the re-interaction process among Fe3O4(001) atoms. Furthermore, the high spatial spin polarization of C6H6/Fe3O4(001) appears with the increased density of states at EF. The calculated results offer a new mechanism to manipulate the interfacial electronic structure through C6H6 adsorption, which has the potential applications in organic spintronic devices.