Rational ab initio modeling for low energy hydrogen-bonded phyllosilicate polytypes (original) (raw)

This research employs ab initio modeling techniques to investigate low-energy hydrogen-bonded phyllosilicate polytypes, particularly focusing on kaolinite and dickite. The study reveals the energy landscape characterized by layer stacking transformations and the stability profiles under various conditions. Key findings include the identification of kaolinite as the lowest energy configuration, with insights into polytype interconversion mechanisms that are constrained by structural parameters and pressure conditions.