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]
|Titolo:||Two-membered silicon rings on the dehydroxylated surface of silica|
|Autori:||Ceresoli, C.; Bernasconi, M.; Iarlori, S.; Parrinello, M.; Tosatti, Erio|
|Data di pubblicazione:||2000|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1103/PhysRevLett.84.3887|
|Appare nelle tipologie:||1.1 Journal article|