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Using density functional theory calculations we have examined the effects of cluster shape and a neutral O vacancy on the energetics and stability of Nb monomers and clusters on the MgO(001) surface. The relative stability of different monolayer structures is also examined. As found in other cases of metal adsorbates on MgO(001), our results indicate that an O site is the preferred adsorption site...
The ideal structures of the Pt(111), Pt(221) and Pt(531) surfaces expose adsorption sites that can be qualitatively described as terrace sites on Pt(111), both step and terrace sites on Pt(221), and kink sites on Pt(531). The real surface structures of these surfaces can be complicated by imperfections such as misorientation, reconstruction and thermal roughening, all of which will influence their...
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