The density function and discrete variation method (DFT-DVM) is used to study the interaction between kaolinite and gold. The correlation among the structure, chemical bond and stability is discussed. Several models are selected without gold and with gold in different directions and sites. The results show that the models with gold on the edge of kaolinite basal layer are more stable than those with gold above or under the layer, the models with gold near to ［AlO2(OH)4］ octahedra are more stable than those with gold near to the vacancy without aluminium. The interaction between gold and the surface ions of kaolinite is strong enough to form the surface complexes.
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