Analysis of the Structural Specificity of ZrO 2 Nanoparticles in Pillared Clays by Modeling of the Condensation Process in ZrOCl 2 *8H 2 O Solutions

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.