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note
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For the remaining adsorption sites considered, the possibility of finding metastable states with a different spin configuration cannot be excluded. However, it is likely that such metastable states would be significantly higher in energy than the energetic minima we have located, particularly for metastable states with higher spin configurations than those reported here. There is no a priori reason to expect that the energetic degeneracy of the superoxo and peroxo states found for the ridge-bridge geometry should occur for any of the other adsorption geometries considered. We note that all spin-polarized calculations reported here were started with an equal number of spin-up and spin-down electrons, corresponding to an initial zero spin-polarization at the start of the calculation.
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