Abstract
The structure and stability of (CdO)4, (CdS)4, (ZnO)4 and (ZnS)4 cubic clusters in siliceous zeolite Y have been investigated using atomistic simulation methods. We present a general analysis of cluster stability based on a deconvolution, into specific interaction terms, of the energy change due to the incorporation of cluster into the host lattice. Significant distortions of the host lattice and the cubic clusters are required to maximise the cluster–host interaction. These cause significant energy penalties. Conversely, the cluster–cluster interactions can sometimes be favourable. Finally, a lattice in which all sodalite cages are occupied is not predicted to be as thermodynamically stable as one in which alternate cages are occupied.
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