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• W2002079480 abstract "An embedded-cluster Hartree–Fock approximation is adopted for simulating the heterolytic dissociation of hydrogen at a “tub” divacancy of MgO corresponding to the removal of two nearest neighbor ions at the (001) surface. Two stable dissociated configurations are identified, where the hydroxyl is formed either at a surface four-coordinated oxygen (Tα) or at the five-coordinated oxygen at the bottom of the tub (Tβ). In both configurations, the other atom of the molecule forms a hydride-vacancy complex (HV) near the site of the missing oxygen. The results are discussed with reference to a previous investigation concerning the isolated anion vacancy, where the dissociated configuration (Fα) was similar to Tα. The dissociation process in the three cases is shown to critically depend on the electrostatic field at the defect and on steric hindrance constraints. Tα and Tβ are stable with respect to the undissociated molecule by a few kcal/mol, but only the latter can be reached with low activation energy; Fα is thermodynamically unstable. The dissociation of the HV complex in the presence of ultraviolet radiation is next studied, resulting in the removal of a neutral H atom, while a lone electron remains trapped at the vacancy. This paramagnetic state is characterized, and its features compared with those obtained from recent experiments concerning the Fs(H) color center. On the whole, only the Tβ model is in fair agreement with experimental evidence concerning that center, although definite discrepancies are left." @default.
• W2002079480 created "2016-06-24" @default.
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• W2002079480 date "1999-12-01" @default.
• W2002079480 modified "2023-09-26" @default.
• W2002079480 title "<i>Ab initio</i> study of hydrogen dissociation at a surface divacancy on the (001) MgO surface" @default.
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• W2002079480 doi "https://doi.org/10.1063/1.480310" @default.
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