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

• Authors: L. Ovsiannikova , V. Kartuzov , I. Shtepliuk , G. Lashkarev
• Languages of publication: EN

Abstracts

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.

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: 2016
• Volume: 129
• Issue: 1a
• Pages: A-41-A-43

Dates

published

2016-01

Contributors

author

L. Ovsiannikova

• Frantsevich Institute for Problems of Material Science, NASU, 3, Krzhyzhanovsky Str., Kiev-142 03680, Ukraine

author

V. Kartuzov

• Frantsevich Institute for Problems of Material Science, NASU, 3, Krzhyzhanovsky Str., Kiev-142 03680, Ukraine

author

I. Shtepliuk

• Frantsevich Institute for Problems of Material Science, NASU, 3, Krzhyzhanovsky Str., Kiev-142 03680, Ukraine

author

G. Lashkarev

• Frantsevich Institute for Problems of Material Science, NASU, 3, Krzhyzhanovsky Str., Kiev-142 03680, Ukraine

References

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Identifiers

DOI

10.12693/APhysPolA.129.A-41