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Study of the Clusterization of CdO Phase in ZnCdO Alloys by Modeling Fullerene-Like Zn₄₄Cd₄O₄₈ Cluster

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Ovsiannikova L., Kartuzov V., Shtepliuk I., Lashkarev G.
Acta Physica Polonica A
|
2016
|
vol. 129
|
issue 1a
A-41-A-43
EN
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.
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