We present extensive modeling of the amorphous silica surface, aimed at connecting its structural and chemical features. beta-cristobalite surfaces are initially studied to model the hydroxylated surfaces. A model reconstruction of the (111) surface is used to define a path leading to the formation of two-membered silicon rings upon dehydroxylation. Subsequently, a realistic model of the amorphous dehydroxylated (dry) surface is produced, by full ab initio annealing of an initial model generated by classical simulation. The presence of surface two-membered silicon rings emerges naturally. A calculation of IR activity yields an associated peak doublet in agreement with experimental data.

Two-membered silicon rings on the dehydroxylated surface of silica / Ceresoli, C.; Bernasconi, M.; Iarlori, S.; Parrinello, M.; Tosatti, Erio. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 84:17(2000), pp. 3887-3890. [10.1103/PhysRevLett.84.3887]

Two-membered silicon rings on the dehydroxylated surface of silica

Tosatti, Erio
2000-01-01

Abstract

We present extensive modeling of the amorphous silica surface, aimed at connecting its structural and chemical features. beta-cristobalite surfaces are initially studied to model the hydroxylated surfaces. A model reconstruction of the (111) surface is used to define a path leading to the formation of two-membered silicon rings upon dehydroxylation. Subsequently, a realistic model of the amorphous dehydroxylated (dry) surface is produced, by full ab initio annealing of an initial model generated by classical simulation. The presence of surface two-membered silicon rings emerges naturally. A calculation of IR activity yields an associated peak doublet in agreement with experimental data.
2000
84
17
3887
3890
Ceresoli, C.; Bernasconi, M.; Iarlori, S.; Parrinello, M.; Tosatti, Erio
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/30054
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