The adsorption of Fe adatoms on MgO(001) surfaces was studied by using an ab initio method based upon density-functional theory. On the MgO(001) surfaces, an Fs oxygen-vacancy site was 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 was very small, only 0.23eV/adatom. This indicated that the adsorption of Fe was blind to surface defects on MgO(001) surfaces. Also examined were the electronic structures of the Fe-adsorbed MgO(001) surface. It was found that spin polarization played the role in the blind adsorption of Fe.

Ab initio Study of the Adsorption of Fe Atoms on a Defective MgO(001) Surface - Blind Adsorption. B.D.Yu: Physical Review B, 2005, 71[19], 193403 (4pp)