Ice tessellation on a hydroxylated silica surface.
Ice tessellation on a hydroxylated silica surface.
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DOI：
10.1103/physrevlett.92.146102
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发表时间：
2004-04
影响因子：
8.6
通讯作者：
Jianjun Yang;S. Meng;L. Xu;E. Wang
中科院分区：
文献类型：
--
作者：
Jianjun Yang;S. Meng;L. Xu;E. Wang
采用密度泛函总能和分子动力学方法研究了水在完全羟基化二氧化硅表面的吸附。以β（α）-方石英的（100）面为基底，研究了孪晶羟基对β（α）-方石英（100）面的影响。一个良好的秩序和稳定的二维冰与四边形和八角形图案的氢键（H-键）网络-冰镶嵌-被发现的表面上的第一次。通过振动识别，发现四边形中的四个水分子以强氢键结合，而四边形之间以弱氢键连接。这种构型是最稳定的，因为所有的水分子彼此之间或与表面羟基基团之间的氢键都是完全饱和的。
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.