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 $Zn_{n}O_{n}$ and $Zn_{n - x}Cd_{x}O_{n}$ 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 influence of the incorporation of cadmium (33%) into the ZnO matrix on the electronic structure and the band gap width has been performed.