The Density Functional Theory Study of Structural and Electronical Properties of ZnO Clusters
Density functional theory studies of structural and electronic properties of small clusters were performed. For each cluster an optimization of structure and the basic properties of the band structure were conducted. It was determined that with increasing (n) energetically more efficient in the smal...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sumy State University
2013-03-01
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| Series: | Журнал нано- та електронної фізики |
| Subjects: | |
| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2013/1/articles/jnep_2013_V5_01027.pdf |
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| Summary: | Density functional theory studies of structural and electronic properties of small clusters were performed. For each cluster an optimization of structure and the basic properties of the band structure were conducted. It was determined that with increasing (n) energetically more efficient in the small clusters is stabilization from the ring to fulleren-like structures containing tetragonal and hexagonal faces and all atoms have coordination number equal three. Among the clusters (ZnO)12 with doped atoms most stable are clusters where Zn was replaced by Mn, Cu and Co atoms. Band gap in the electronic spectrum of doped clusters decreases due to p-d hybridization orbitals of the impurity atom with the orbitals of the oxygen atom. |
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| ISSN: | 2077-6772 |