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• W2004269838 abstract "The (100) face of β-cristobalite covered by geminal hydroxyls has been taken as a model for the silica surface in order to describe the hydrogen bonding and the condensation of the surface hydroxyls of silica. Periodic Hartree−Fock calculations have been performed for slabs of five atomic layers. The optimized orientation of the hydroxyls corresponds indeed to hydrogen bonds at the surface. As a result, the surface atoms are slightly more negative and the hydroxyls have a specific orientation: one pointing outside the surface plane and the other one directed toward the bulk. The H-bond energy is evaluated to 25 kJ·mol-1. The dehydration, leading to siloxane bridges, is endothermic by ≈200 kJ·mol-1. It must be accompanied by a surface restructuring implicating more than only the first silicon and oxygen layers." @default.
• W2004269838 created "2016-06-24" @default.
• W2004269838 creator A5055247442 @default.
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• W2004269838 date "1997-10-01" @default.
• W2004269838 modified "2023-10-16" @default.
• W2004269838 title "Theoretical Study of Hydroxylated and Dehydroxylated Surfaces of a Cristobalite Model of Silica" @default.
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• W2004269838 doi "https://doi.org/10.1021/jp964012b" @default.
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