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

• Authors: L. Ovsiannikova
• Languages of publication: 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.

Keywords

EN

73.22.-f; 78.55.Et; 81.05.Dz; 81.07.Bc

Discipline

• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 78.55.Et: II-VI semiconductors
• 81.05.Dz: II-VI semiconductors
• 81.07.Bc: Nanocrystalline materials

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 122
• Issue: 6
• Pages: 1062-1064

Dates

published

2012-12

Contributors

author

L. Ovsiannikova

• Frantsevich Institute for Problems of Materials Science, NASU, Kiev, Ukraine

References

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Identifiers

DOI

10.12693/APhysPolA.122.1062