Spin polarization study of benzene on Fe(1 0 0) at the initial stages of multilayer growth

The spin polarization of benzene molecules on an Fe(1 0 0) surface is investigated by density functional calculations and spin-polarized metastable-atom deexcitation spectroscopy (SPMDS). The spin asymmetry in the molecular orbitals, observed by SPMDS, does not decrease to zero at a multilayer coverage of benzene. Spin-resolved electronic states are calculated for several adsorption geometries. In double-layer adsorption, only the π orbitals are spin-polarized, while σ orbitals have no spin polarization. In tilted and edge-on adsorption, the spin polarization is negative at the molecular peaks and positive in the valley between two molecular peaks, which is in good agreement with the spin asymmetry at 8 L.