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EnglishWe 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.
| Titolo: | Two-membered silicon rings on the dehydroxylated surface of silica |
| Autori: | Ceresoli, C.; Bernasconi, M.; Iarlori, S.; Parrinello, M.; Tosatti, Erio |
| Rivista: | |
| Data di pubblicazione: | 2000 |
| Volume: | 84 |
| Fascicolo: | 17 |
| Pagina iniziale: | 3887 |
| Pagina finale: | 3890 |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevLett.84.3887 |
| Appare nelle tipologie: | 1.1 Journal article |
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http://hdl.handle.net/20.500.11767/30054
