Model and Properties of Fullerene-Like and Wurtzite-Like ZnO and Zn(Cd)O Clusters

The electronic structure of the ground state of fullerene-like and wurtzite-like ZnnOn and Znn-xCdxOn clusters has been investigated by computer physics methods.A relative evaluation of the stability and band gap width of clusters depending on the number of atoms in the cluster and its geometry has been performed.The model of a fullerene-like (ZnO)60 particle with a mixed sp 3 /sp 2 type of bonds has been constructed.A (ZnO)12 cluster of T h symmetry was taken as a base of the model.Within the framework of the B3LYP electron density hybrid functional method with a set of 3-21G(d) split valence basis functions, a numerical investigation of the inuence of the incorporation of cadmium (33%) into the ZnO matrix on the electronic structure and the band gap width has been performed.