Identification of the optimal site for oxygen adsorption in chemisorbed and oxidized states on pseudomorphic Fe/Ru(0001) surface: A density functional theory computational investigation
Dhiman Banik
Abstract:The oxidation state and charge distribution of FexOy binaries, including strained monolayers on transition metal surfaces, is a topic of significant interest. The p(2 × 2) and c(4 × 2) superstructures are two stable surface structures of chemisorbed oxygen on the pseudomorphic Fe/Ru(0001) surface that may coexist at 0.25 ML oxygen coverage. Density functional theory calculations were used to investigate the possibility of these two structures occurring on the surface. The calculations considered the effect of … Show more
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