摘要
Abstract
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, 550eV, 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 Hs 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Key words
Density functional theory/Pseudo-potential method/CASTEP/Electronic structure/Kaolinite分类
天文与地球科学
