STRUCTURAL-PROPERTIES OF GA28P13 CLUSTERS ENCAPSULATED IN ZEOLITE-Y

A nonorthogonal tight-binding molecular-dynamics scheme is used to stu dy the structural properties of GaP clusters synthesized in the a cage of zeolite Y. The effect of the cage is modeled by replacing the zeol ite framework with oxygen atoms which saturate the dangling bonds of t he outermost atoms of the clusters. A comparison between the encapsula ted cluster and the isolated cluster is also made. The results show go od agreement with the experimental studies of this kind of structures. They also indicate that the effect of the zeolite host facilitates th e stabilization of the cluster in the tetrahedral structure, the same as the GaP solid.