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2012 | 122 | 6 | 1062-1064
Article title

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

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EN
Abstracts
EN
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.
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Contributors
  • Frantsevich Institute for Problems of Materials Science, NASU, Kiev, Ukraine
References
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Document Type
Publication order reference
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YADDA identifier
bwmeta1.element.bwnjournal-article-appv122n626kz
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