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 .
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