DFT studies on the stability of linear, ring, and 3D structures in CdTe nanoclusters

DFT studies on the stability of linear, ring, and 3D structures in CdTe nanoclusters In DFT studies with the B3LYP/LanL2DZ basis set the different structures, linear, ring, and 3D, of cadmium telluride (CdTe) n clusters for n = 2–7 were completely optimized. The stability, dipole moment, and point groups of the different clusters were studied. The HOMO–LUMO energy gap, ionization potential, electron affinity, relative stability, and binding energy of different clusters were studied and compared with values for different isomers. These results for the different properties of CdTe nanoclusters will give clear information enabling the design of new materials with potential importance in thin-film solar cells. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

DFT studies on the stability of linear, ring, and 3D structures in CdTe nanoclusters

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Publisher
Springer Netherlands
Copyright
Copyright © 2013 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-013-1334-6
Publisher site
See Article on Publisher Site

Abstract

In DFT studies with the B3LYP/LanL2DZ basis set the different structures, linear, ring, and 3D, of cadmium telluride (CdTe) n clusters for n = 2–7 were completely optimized. The stability, dipole moment, and point groups of the different clusters were studied. The HOMO–LUMO energy gap, ionization potential, electron affinity, relative stability, and binding energy of different clusters were studied and compared with values for different isomers. These results for the different properties of CdTe nanoclusters will give clear information enabling the design of new materials with potential importance in thin-film solar cells.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Aug 30, 2013

References

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