期刊
SURFACE SCIENCE
卷 604, 期 2, 页码 111-117出版社
ELSEVIER
DOI: 10.1016/j.susc.2009.10.026
关键词
Density functional calculations; Clay mineral surfaces; Kaolinite; Polar surfaces
资金
- EURYI scheme
- EPSRC [EP/F067496]
- UoE HPCx Ltd. at the University of Edinburgh, Cray Inc
- NAG Ltd.
- Office of Science and Technology through EPSRC's High End Computing Programme
- EPSRC [EP/E503969/1, EP/F013612/1, EP/F067496/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/E503969/1, EP/F067496/1, EP/F013612/1] Funding Source: researchfish
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.
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