Abstract
We have investigated the O 2 molecular and dissociative adsorption on Ag(111) surfaces. To clarify the adsorption properties, we performed first principles calculation based on spin-polarized density functional theory (DFT) with the generalized gradient approximation for the exchange–correlation energy. We calculated the potential energy surfaces (PES) for thirteen trajectories of O 2 , which gives us information with respect to the relevant six dimensional PES. From these results, we found that the effective energy barrier of O 2 dissociative adsorption is about 1.24 eV. We also found that upon O 2 molecular and dissociative adsorption, the magnetic moments per O atom were 0.52 µ B and 0.32 µ B , respectively. For reference, the isolated O 2 and Ag(111) surfaces have the magnetic moments of 2.0 µ B and 0.0 µ B . In O 2 dissociative adsorption, ferromagnetic behaviors were induced by ferromagnetic direct exchange interactions and superexchange interactions. Superlattice structures of O atoms which have an effective ferromagnetic superexchange interaction made ferromagnetic states feasible.
Published Version
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