Ab initio study of the adsorption of Fe atoms on a defective MgO(001) surface: Blind adsorption

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Abstract

The adsorption of Fe adatoms on MgO(001) surfaces was studied using the ab initio method based on the density-functional theory. On the MgO(001) surfaces, an Fs oxygen-vacancy site is considered a preferential adsorption site for the formation of metal islands. For the Fe adsorption, calculations in this study showed that the energy difference between the Fs site and the site on top of a surface O atom is very small, only 0.23 eV adatom. This indicates that the adsorption of Fe is blind to surface defects on MgO(001) surfaces. Also examined were the electronic structures of the Fe-adsorbed MgO(001) surface. It has been found that spin polarization plays a role in the blind adsorption of Fe.

Original languageEnglish
Article number193403
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number19
DOIs
StatePublished - 2005

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