Properties of ZnO and Zn(Cd)O Fullerene-Like Clusters with a Shell of Diamond-Like Structure with sp2/sp3 Bonds
L. Ovsiannikova
Frantsevich Institute for Problems of Materials Science, NASU, Kiev, Ukraine
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The structural, cohesive, and electronic properties of a fullerene-like (ZnO)60 cluster with a shell of diamond-like structure with sp2/sp3 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.

DOI: 10.12693/APhysPolA.124.862
PACS numbers: 73.22.-f, 78.55.Et, 81.05.Dz, 81.07.Bc