Abstract
Molecular orbital calculations, using non-empirical SCF-MO techniques, are used to study monomer and dimer clusters having the geometrical structure of zeolites ZSM-5 (MFI) and ZSM-11 (MEL). The results indicate that the 12 T-sites of the MFI secondary building unit (SBU) are noticeably different from each other while the seven T-sites of the MEL SBU fall into two categories. Preferential locations of Al are proposed in both the MFI and MEL frameworks. Instabilities in the framework of MFI are identified and the validity of the Al avoidance principle and the acidic properties of these zeolites are discussed.
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