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- W2124158574 abstract "The initial stage of magnesium oxidation, i.e., the dissociation of oxygen molecules, is investigated using first-principles density-functional calculations. Here, the lack of a barrier in all of the calculated two-dimensional cuts of the adiabatic potential energy surface is in strong disagreement with experimental evidence of a low sticking probability for thermal oxygen molecules. In light of recent developments for the related system ${mathrm{O}}_{2}∕mathrm{Al}(111)$, we suggest that this discrepancy is due to nonadiabaticity in the initial oxidation. Based on a nonadiabatic charge-transfer model we provide an explanation for a recently measured thickness dependence in the oxidation rate of Mg(0001). Further, we suggest a similar behavior for the ${mathrm{O}}_{2}∕mathrm{Al}(111)$ system." @default.
- W2124158574 created "2016-06-24" @default.
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- W2124158574 date "2005-11-18" @default.
- W2124158574 modified "2023-09-26" @default.
- W2124158574 title "Nonadiabaticity in the initial oxidation of Mg(0001): First-principles density-functional calculations" @default.
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- W2124158574 doi "https://doi.org/10.1103/physrevb.72.201403" @default.
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