Study of the Clusterization of CdO Phase in ZnCdO Alloys by Modeling Fullerene-Like Zn44Cd4O48 Cluster
L. Ovsiannikova, V. Kartuzov, I. Shtepliuk and G. Lashkarev
Frantsevich Institute for Problems of Material Science, NASU, 3, Krzhyzhanovsky Str., Kiev-142 03680, Ukraine
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The structural, cohesive and electronic properties of fullerene-like isolated Zn44Cd4O48 cluster with consideration of CdO phase clusterization are studied in the frames of density functional theory B3LYP/3-21G(d). It is revealed that an enlargement of CdO phase content in Zn44Cd4O48 cluster leads to nonlinear rapid increase in cohesive energy and cluster stability, as well as band-gap energy shrinkage.

DOI: 10.12693/APhysPolA.129.A-41
PACS numbers: 73.22.-f, 78.55.Et, 81.05.Dz, 81.07.Bc