高岭石电子结构的量化计算  

The Quantitative Calculation of Electronic Structure of Kaolinite

作　　者：周俊杰[1] 李文静[1] 

机构地区：[1]郑州大学化工与能源学院,河南郑州450001

出　　处：《工业技术创新》2014年第3期258-262,共5页Industrial Technology Innovation

摘　　要：高岭石广泛应用于化工填料和吸附材料等领域,是重要的非金属矿产物质。本文基于密度泛函理论,采用平面波超软赝势方法,利用CASTEP软件对其电子结构进行量化计算。比较了截断能分别取为450eV、500eV、550eV时的优化结果,得出截断能取为500eV时结果较理想;接着对GGA-PW91、GGA-PBE和LDA-CA-PZ三种交换关联函数进行分析,最终选取GGA-PW91作为交换关联函数。晶格常数的计算值与实验值符合较好。量化计算结果表明:高岭石是一种宽能隙绝缘体,其靠近费米能级处的价带部分主要由O原子的s态和p态电子决定,导带主要有Si和Al的sp态电子和H的s态电子决定。为进一步分析高岭石表面性质提供依据。Kaolinite is widely applied in areas such as chemical packing and adsorption material, is an important nonmetallic mineral substance. The electronic structure of bulk kaolinite was calculated using density functional theory（DFT）method of plane-wave pseudo-potential method in CASTEP. The calculated values of the lattice constant of kaolinite were compared with the experimental values when using cut energy 450, 500, 550 eV, respectively, the 500 eV gave relatively ideal results; Then GGA-PW91, GGA-PBE and LDA-CA-PZ three exchange correlation functions were analyzed, and finally select GGA-PW91 exchange correlation functions. The calculation of lattice constant values coincide well with the experimental values. The quantitative calculation results show that, the kaolinite is a kind of wide band gap energy insulators, its valence band which is near the Fermi energy is decided by O sp states, conduction band is mostly decided by sp state of Si and Al atoms and H s state. This results provide a basis for further analysis of kaolinite surface properties.

关 键 词：密度泛函理论 赝势方法 CASTEP 电子结构 高岭石 

分 类 号：P619.23[天文地球—矿床学]