An ab initio Approach to Construct Clay Mineral Structures: I. Kaolinite

Ever since Linus Pauling proposed the structure of the clay minerals, interest in the subject magnified consistently with time. Essentially, experimental information guided the visualization, validation and refinement. However, in spite of numerous, rigorous, multi-approach, complimentary and supplementary experimentation, unknown areas and uncertainties remain. Certain parameters cannot be derived till today by any experimental means. Thus, an alternate theoretical approach based on an ab initio method, which does not require any experimental data, has been conceived of. Here, a quantum mechanical technique based on density functional theory (DFT) was utilized to develop a concept primarily based on a 1:1 type clay mineral, viz., kaolinite. Crystal structure was built up theoretically and crystal properties were derived therefrom. Literature information was used for verification. Positive outcome encourages the extension of this concept to other clay minerals.