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1
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Model and Properties of Fullerene-Like and Wurtzite-Like ZnO and Zn(Cd)O Clusters

100%
Ovsiannikova L.
Acta Physica Polonica A
|
2012
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vol. 122
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issue 6
1062-1064
EN
The electronic structure of the ground state of fullerene-like and wurtzite-like Zn_{n}O_{n} and Zn_{n - x}Cd_{x}O_{n} clusters has been investigated by computer physics methods. A relative evaluation of the stability and band gap width of clusters depending on the number of atoms in the cluster and its geometry has been performed. The model of a fullerene-like (ZnO)_{60} particle with a mixed sp^3/sp^2 type of bonds has been constructed. A (ZnO)_{12} cluster of T_{h} symmetry was taken as a base of the model. Within the framework of the B3LYP electron density hybrid functional method with a set of 3-21G(d) split valence basis functions, a numerical investigation of the influence of the incorporation of cadmium (33%) into the ZnO matrix on the electronic structure and the band gap width has been performed.
2
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Properties of ZnO and Zn(Cd)O Fullerene-Like Clusters with a Shell of Diamond-Like Structure with sp^{2}/sp^{3} Bonds

100%
Ovsiannikova L.
Acta Physica Polonica A
|
2013
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vol. 124
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issue 5
862-864
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.
3
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The Investigation of the Cadmium Effect on Properties of ZnCdO Alloys Using Zn_{36-x}Cd_{x}O_{36} Clusters

100%
Ovsiannikova L.
Acta Physica Polonica A
|
2014
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vol. 126
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issue 5
1090-1092
EN
The structural, cohesive, and electronic properties of a fullerene-like Zn_{n-x}Cd_{x}O_{n} (n=36) clusters have been investigated within the framework of the electron density hybride functional method (B3LYP) with a set of 3-21G(d) split valence basis functions. These clusters are used as a model in an investigation of the change in the band-gap width in the case of the substitution of Zn atoms by Cd atoms in the ZnO matrix in ZnCdO ternary structures. The presented investigations showed that a substitution of Zn atom to Cd (5.5, 11, 16.7, 22 and 33 at.% Cd) leads to reduction of cluster stability and monotonous decrease of energy gap (0.145, 0.259, 0.354, 0.436, 0.586 eV, accordingly).
4
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Study of the Clusterization of CdO Phase in ZnCdO Alloys by Modeling Fullerene-Like Zn₄₄Cd₄O₄₈ Cluster

51%
Ovsiannikova L., Kartuzov V., Shtepliuk I., Lashkarev G.
Acta Physica Polonica A
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2016
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vol. 129
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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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