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用离散变分Xα 量子化学计算方法 ,研究了络合离子 [Au(Sb2 S4) ]-吸附在粘土矿物高岭石晶体边缘时 ,它们之间的化学键性质。根据所选用的络合离子 [Au(Sb2 S4) ]-处于基面及侧面不同位置的 10个模型的计算结果 ,表明当络合离子 [Au(Sb2 S4) ]-位于高岭石晶片的侧面时 ,比其位于基面时更为稳定 ,而且与高岭石晶片侧面中的O形成共价键。
The chemical bond properties of complex ions [Au (Sb2 S4)] - adsorbed on the edge of clay mineral kaolinite crystals were studied by using discrete variation Xα quantum chemical calculation method. According to the calculation results of 10 models of the selected complex ions [Au (Sb2 S4)] at different positions on the basal plane and the lateral sides, it is shown that when the complex ion [Au (Sb2 S4)] - is located on the side of the kaolinite wafer , Is more stable than when it is located on the basal plane and covalently bonds with O on the side of the kaolinite wafer.