摘要
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 nature of [Au(Sb 2S 4)] - adsorbed on kaolinite crystal surface has been studied by discrete variation X method (X-DV), one of the calculating methods in quantum chemistry. Ten models, in which [Au(Sb 2S 4)] - free or [Au(Sb 2S 4)] - in different directions and sites to kaolinite, are representative of the [Au(Sb 2S 4)] - and kaolinite system. The calculated results show that the models [Au(Sb 2S 4)] - at the edges of kaolinite are more stable than those [Au(Sb 2S 4)] - at the basal plane. Moreover, the strength of Au-O covalent bond is the key factor controlling system stability, which indicates that these are chemical bond force between [Au(Sb 2S 4)] - and kaolinite crystal surface.
出处
《矿物学报》
CAS
CSCD
北大核心
2001年第3期515-518,共4页
Acta Mineralogica Sinica
基金
国家自然科学基金项目 (批准号 :4980 2 0 0 3)
