Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model

A new complete, representative model for the hydroxylated surface of amorphous silica is presented and characterized by means of periodic DFT calculations. This model accounts for the experimentally encountered ring size distribution, Si−O−Si and O−Si−O angles, silanols density, and distribution (is...

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Veröffentlicht in:	Chemistry of materials 2008-05, Vol.20 (10), p.3336-3344
Hauptverfasser:	Tielens, Frederik, Gervais, Christel, Lambert, Jean François, Mauri, Francesco, Costa, Dominique
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences Glasses Inorganic chemistry Material chemistry Structural Characterization (including AFM, NMR, X-ray Diffraction, etc.) Theory and Modeling
Online-Zugang:	Volltext
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