The kaolinite (001) polar basal plane
The kaolinite (001) polar basal plane
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DOI：
10.1016/j.susc.2009.10.026
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发表时间：
2010-01-15
期刊：
影响因子：
1.9
通讯作者：
Michaelides, Angelos
中科院分区：
文献类型：
--
作者：
Hu, Xiao Liang;Michaelides, Angelos
高岭石被认为是一种有效的冰核剂，因为高岭石晶体暴露出完美的未重构(001)基面，这为冰的生长提供了合适的模板。然而，我们在这里借助于密度泛函理论计算表明，未重建的基面是极的。考虑了消除宏观偶极子并在这样做时稳定基面的各种机制。到目前为止确定的最有希望的选择是将外来原子(例如，Na和Cl原子)吸附在完美的基面上，因为这会产生解理能低于未重建的极性基面的非金属表面。需要对高岭石基面进行定量的实验结构测定。(C)2009爱思唯尔B.V.保留所有权利。
Kaolinite is thought to be an efficient ice nucleating agent because kaolinite crystals expose perfect unreconstructed (0 0 1) basal surfaces which provide a suitable template for ice growth. However, we show here with the aid of density functional theory calculations that the unreconstructed basal surface is polar. Various mechanisms to eliminate the macroscopic dipole and in so-doing stabilize the basal surface are considered. The most promising option identified so far involves the adsorption of foreign atoms (for example, Na and Cl atoms) on the perfect basal surface, since this yields a non-metallic surface with a cleavage energy lower than the unreconstructed polar basal surface. A quantitative experimental structure determination of the kaolinite basal surface is called for. (C) 2009 Elsevier B.V. All rights reserved.