STRUCTURAL-PROPERTIES OF CDO AND CDS CLUSTERS IN ZEOLITE-Y

A combination of lattice simulation and quantum cluster calculations h as been used to predict the geometries and energies associated with Cd O and CdS particle formation in zeolite Y. Excellent agreement between experimental and calculated geometries was found. Although the format ion of (CdO)(4) and (CdS)(4) clusters from diatomic species was found to be favorable, the dusters are constrained by the sodalite cages. Th is leads to a repulsive force between clusters in adjacent cages which will act against the formation of a completely dense packing of clust ers throughout the zeolite lattice.