论文部分内容阅读
用密度泛函离散变分计算方法 (DFT -DVM ) ,研究了高岭石、高岭石 -金和高岭石 -金 -硫系列 ,讨论了结构、化学键与稳定性之间的关系 .选用了不含金及金或金 -硫原子团位于不同方位的多个模型 .计算结果表明 ,金位于层状高岭石侧面的模型比金位于上、下面更为稳定 .在金位于层状高岭石侧面的情况下 ,金靠近铝的模型比金靠近铝空位更为稳定 ,高岭石 -金 -硫体系中的金-硫原子团比高岭石 -金体系中的金更容易被高岭石吸附 .模型间各原子的电荷分配 ,Au—O及Si—O键强度的差异都是影响稳定性的重要因素 .
The series of kaolinite, kaolinite-gold and kaolinite-gold-sulfur series were studied by using density functional discrete variational method (DFT-DVM), and the relationship between structure, chemical bond and stability was discussed. The results show that the model of gold on the side of layered kaolinite is more stable than the gold on the top and bottom, In the case of the stone side, the model of gold near aluminum is more stable than that of gold near the aluminum vacancy, and the gold-sulfur radicals in the kaolinite-gold-sulfur system are more easily adsorbed by kaolinite than the gold in the kaolinite-gold system Adsorption. The charge distribution of each atom between the model, the difference of the Au-O and Si-O bond strength are all the important factors that affect the stability.