Properties of ZnO and Zn(Cd)O Fullerene-Like Clusters with a Shell of Diamond-Like Structure with sp^{2}/sp^{3} Bonds

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

Abstracts

EN

The structural, cohesive, and electronic properties of a fullerene-like (ZnO)_{60} cluster with a shell of diamond-like structure with sp^2/sp^3 bonds have been investigated in comparison with those of clusters differing in geometry and composed of the equal number of ZnO structural units (clusters of fullerene, onion, and coordination tetrahedron) within the framework of the electron density hybride functional method (B3LYP) with a set of 6-31G(d) split valence basis functions. The fullerene-like (ZnO)_{60} cluster is used as a model in an investigation of the change in the band-gap width (the decrease in the band-gap width is ≈ 0.2 eV) in the case of the substitution of Zn atoms by Cd atoms (20% of substitution) in the ZnO matrix in ZnCdO ternary structures.

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: 2013
• Volume: 124
• Issue: 5
• Pages: 862-864

Dates

published

2013-11

Contributors

author

L. Ovsiannikova

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

References

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Identifiers

DOI

10.12693/APhysPolA.124.862