Charge and spin states of metal atoms adsorbed on ultrathin MgO/Fe(001) films

Abstract

Recent works on nanosized metal systems demonstrated the importance of charge states in the various reactions of metal atoms adsorbed on metal-supported ultrathin oxide films, such as MgO/Mo(001) and MgO/Ag(001). With the use of density-functional theory calculations, we propose ultrathin MgO/Fe(001) film as a viable thin oxide model system that presents a way of modifying the charge and/or spin states of metal adsorbates on surfaces. Indeed, due to the presence of the Fe substrate, Pd atoms were calculated to be charged and/or spin polarized, depending on the MgO thickness, which contrasted that of previous results with Pd/MgO/Mo(001) and Pd/MgO/Ag(001).