APPLICATION OF DENSITY-FUNCTIONAL HYBRID METHODS TO CLUSTER-MODELS OFZEOLITES

In this contribution, we investigate the structures and acidities of r epresentative zeolite lattice cutouts, which are known to be key struc tures in the description of zeolites. Density functional hybrid method s (DFH) were applied based on Becke's three parameter approach with di fferent basis sets. The aim of this study is to show that hybrid metho ds are also valuable tools for the description of zeolitic properties. The dependence of the basis set on the accuracy of the results is pre sented.