中文摘要：

体积 kaolinite (001 ) 的电子结构飞机与量被学习机械计算。没有核心修正的极端软假潜力的 CASTEP parameterization 被用来优化 kaolinite 体积和平板模型的结构。结果显示出飞机是的 kaolinite (001 ) 的那个费密精力 3.05 eV，和乐队差距是 4.52 eV。kaolinite (001 ) 的状态(PDOS ) 的部分密度飞机显示那艾尔—O 和 Si—矿物质表面上的 O 契约是高度极的。在表面层的氢氧根组的氧原子能够与猫的头组一起形成氢键离子的收集者。阳离子也是的 dodecylamine (DDA ) 的性质由在为照亮筹款的 B3LYP/6-31G (d) 水平的方法 kaolinite 处理的密度功能理论(DFT ) 计算了。除静电的吸引力以外，在 kaolinite 和 DDA 之间的机制被发现是在酸的状况下面的氢键。

英文摘要：

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 3.05 eV, and the band gap is 4.52 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/6-31G （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 condition.