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

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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.

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  1. School of Electrical & Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur, 613401, India

    S. Sriram & R. Chandiramouli

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  1. S. Sriram
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  2. R. Chandiramouli
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Correspondence to R. Chandiramouli.

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Sriram, S., Chandiramouli, R. DFT studies on the stability of linear, ring, and 3D structures in CdTe nanoclusters. Res Chem Intermed 41, 2095–2124 (2015). https://doi.org/10.1007/s11164-013-1334-6

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