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Density functional theory study on the structural properties and energetics of Zn(m)Te(n) microclusters
Date
2008-08-01
Author
Pekoez, Rengin
Erkoç, Şakir
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Density functional theory calculations with B3LYP exchange-correlation functional using CEP-121G basis set have been carried out in order to elucidate the structural properties and energetics of neutral zinc telluride clusters, Zn(m)Te(n)(m + n <= 6), in their ground states. The geometric structures, binding energies, vibrational frequencies and infrared intensities, Mulliken charges on atoms, HOMO and LUMO energies, the most possible dissociation channels and their corresponding energies for the clusters have been considered.
Subject Keywords
Atomic and Molecular Physics, and Optics
,
Electronic, Optical and Magnetic Materials
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/56456
Journal
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
DOI
https://doi.org/10.1016/j.physe.2008.02.010
Collections
Department of Physics, Article
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R. Pekoez and Ş. Erkoç, “Density functional theory study on the structural properties and energetics of Zn(m)Te(n) microclusters,”
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
, pp. 2921–2930, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56456.