Ice tessellation on a hydroxylated silica surface

The adsorption of water on a fully hydroxylated silica surface is studied by using density-functional total-energy and molecular dynamics calculations. The (100) surface of beta(alpha)-cristobalite covered by geminal hydroxyls has been taken as the substrate. A well-ordered and stable two-dimensiona...

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Bibliographic Details
Published in:Physical review letters 2004-04, Vol.92 (14), p.146102-146102, Article 146102
Main Authors: Yang, Jianjun, Meng, Sheng, Xu, L F, Wang, E G
Format: Article
Language:English
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Summary:The adsorption of water on a fully hydroxylated silica surface is studied by using density-functional total-energy and molecular dynamics calculations. The (100) surface of beta(alpha)-cristobalite covered by geminal hydroxyls has been taken as the substrate. A well-ordered and stable two-dimensional ice with quadrangular and octagonal patterns of hydrogen bond (H-bond) networks-an ice tessellation-is found on the surface for the first time. With the vibrational recognition, the four water molecules in the quadrangle are found to be bonded by strong H bonds while the quadrangles are connected to each other by weak H bonds. This configuration is the most stable, because all the water molecules are fully saturated with H bonds either to each other or to the surface hydroxyl groups.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.92.146102