Abstract
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.
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Mezentseva, N.V., Sadykov, V.A., Avdeev, V.I. et al. Analysis of the structural specificity of ZrO2 nanoparticles in pillared clays by modeling the condensation process in ZrOCl2*8H2O solutions. MRS Online Proceedings Library 894, 08940605 (2005). https://doi.org/10.1557/PROC-0894-LL06-05
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DOI: https://doi.org/10.1557/PROC-0894-LL06-05