Model and Properties of Fullerene-Like and Wurtzite-Like ZnO and Zn(Cd)O Clusters
L. Ovsiannikova
Frantsevich Institute for Problems of Materials Science, NASU, Kiev, Ukraine
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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 sp3/sp2 type of bonds has been constructed. A (ZnO)12 cluster of Th 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.
DOI: 10.12693/APhysPolA.122.1062
PACS numbers: 73.22.-f, 78.55.Et, 81.05.Dz, 81.07.Bc