Abstract:Scattered Wave SCF-Xα calculations were carried out on various Mo-containing cluster models in order to find out the possibility of molybdenum incorporation in a zeolitic framework, containing ring systems as secondary building units. Four and six membered ring clusters were found to stabilize molybdenum in their framework compared to that by linear chain models. Comparison of relative stabilization energies for corner and edge shared MoO 4 moiety favoured the formation of the former one. Calculated HOMO-LUMO … Show more
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