Analysis of the Structural Specificity of ZrO2 Nanoparticles in Pillared Clays by Modeling the Condensation Process in ZrOCl2.8H2O Solutions
Materials Research Society Symposium Proceedings
Number: Combinatorial Methods and Informatics in Materials Science,
Boreskov Institute of Catalysis SB RAS
A combination of quantum-chemical approaches including DFT, semiempirical PM3 and molecular mechanics (force field MM+) methods has been applied for analysis of the structure of polynuclear hydroxocomplexes of Zr in diluted solutions of its oxochloride as precursors of zirconia nanoparticles in zirconia-pillared clays. Relative stability of complexes differing by their size and shape has been estimated.