Authors: Liuyin Xia Hong Zhong Guangyi Liu Xingang Li
Publish Date: 2009/02/22
Volume: 16, Issue: 1, Pages: 73-79
Abstract
The bulk electronic structure of kaolinite 001 plane was studied with quantum mechanical calculations The CASTEP parameterization of ultrasoft pseudopotentials without core corrections was used to optimize the structure of kaolinite bulk and slab models The results show that Fermi energy of kaolinite 001 plane is 305 eV and the band gap is 452 eV The partial density of states PDOS of kaolinite 001 plane indicates that Al—O and Si—O bonds on the mineral surface are highly polar The oxygen atoms of hydroxyl groups in surface layer are capable of forming hydrogen bond with the head group of cationic collectors The properties of dodecylamine DDA cation were also calculated by density function theory DFT method at B3LYP/631G d level for illuminating the flotation processes of kaolinite Besides the electrostatic attraction the mechanism between kaolinite and DDA is found to be hydrogen bonds under acidic conditionFoundation item Project2005CB623701 supported by the Major State Basic Research and Development Program of China Project50874118 supported by the National Nature Science Foundation of China Project2007B52 supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China
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