高岭石-金系列的量子化学计算研究  

QUANTUM CHEMISTRY STUDY ON SYSTEM OF KAOLNITE-GOLD

作　　者：闵新民[1] 路以瑾 洪汉烈[1] 安继明[1] 

机构地区：[1]武汉工业大学材料复合新技术国家重点实验室,湖北武汉430070

出　　处：《化学研究与应用》2000年第6期638-640,共3页Chemical Research and Application

基　　金：国家自然科学基金!资助项目 (4980 2 0 0 3)

摘　　要：The correlation among structure,chemical bond and stability of system of kaolnite gold is studied by using density function and discrete variation method (DET DVM).Ten models are selected without Au and with Au in different directions and sites.The results show that the models with Au in the side of kaolnite layers are more stable than those with Au above or bellow the layer where the difference of Au O covalent bond strength is the main effect.In the models with Au in the side,the models with Au near to Al are more stable than those with Au near to the vacancy without Al,to which the differences of the charge distribution for all atoms in the models,Au O ionic bond and Si O covalent bond strength are all the important effecte.The correlation among structure,chemical bond and stability of system of kaolnite gold is studied by using density function and discrete variation method (DET DVM).Ten models are selected without Au and with Au in different directions and sites.The results show that the models with Au in the side of kaolnite layers are more stable than those with Au above or bellow the layer where the difference of Au O covalent bond strength is the main effect.In the models with Au in the side,the models with Au near to Al are more stable than those with Au near to the vacancy without Al,to which the differences of the charge distribution for all atoms in the models,Au O ionic bond and Si O covalent bond strength are all the important effecte.

关 键 词：高岭石-金系列 结构 稳定性 量子化学计算 

分 类 号：P618.51[天文地球—矿床学] O641.121[天文地球—地质学]