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Metastable precursors during the oxidation of the Ru(0001) surface
Karsten Reuter, M. Veronica Ganduglia-Pirovano, Catherine Stampfl +1
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the fi…
Composition, structure and stability of RuO_2(110) as a function of oxygen pressure
Karsten Reuter, Matthias Scheffler
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxyge…
Surface Core-Level Shifts at an oxygen-rich Ru Surface: O/Ru(0001) vs. RuO_2(110)
Karsten Reuter, Matthias Scheffler
We present density-functional theory calculations of Ru 3d and O 1s surface core-level shifts (SCLSs) at an oxygen-rich Ru(0001) surface, namely for the O(1x1)/Ru(0001) chemisorpti…