Journal of Physical Chemistry, Vol.98, No.33, 8134-8139, 1994
Embedded Luster Model for the Ab-Initio Study of Bronsted Acidity in Zeolites
An embedded cluster model for studying zeolite-substrate interactions is described. To model the environment of the cluster and to correct for cluster termination effects, a set of formal point charges is derived by a least-squares procedure which correctly reproduce the electrostatic potential of the infinite 3-D lattice, calculated at the Hartree-Fock level. The model is used to calculate structural and energetic properties of the cluster and validated where possible by comparison with the corresponding periodic calculations.
Keywords:MOLECULAR-ORBITAL METHODS;VALENCE BASIS-SETS;NUCLEAR-MAGNETIC-RESONANCE;HYDROXYL-GROUPS;2ND-ROW ELEMENTS;ZSM5 ZEOLITES;AMORPHOUS SILICA;FORCE-FIELD;ABINITIO;ADSORPTION