Influence of zeolite framework geometry structure on the stability of the [ZnOZn](Super 2+) cluster by periodical density functional theory

The location of the [ZnOZn](Super 2+) cluster in zeolites was studied by the periodic al density functional method for a chosen composition of two Si atoms substituted by two Al atoms in the same D6R unit cell of the chabazite framework. In the case of the six-membered ring the stability is markedly influenced by the electrostatic interaction due to the close proximity oft the Zn cations to the ring plane.