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Influence of fluorine substitution on the properties of CdO nanocluster : a DFT approach

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Abstract

Fluorine substituted cadmium oxide (Cd n O n−1F) cluster for n = 2–6 of linear, ring and three dimensional structures were studied using B3LYP exchange correlation function with LanL2DZ as basis set. Different isomers were optimized to obtain structural stability and various parameters such as dipole moment, HOMO–LUMO gap, ionization potential, electron affinity, stability factor, binding energy, vibrational studies and optical absorption were studied and reported. The stability of the cluster depends on the binding energy and vibrational intensity.

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Authors and Affiliations

  1. SASTRA University, Thanjavur, India

    S. Sriram, R. Chandiramouli & B. G. Jeyaprakash

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  1. S. Sriram
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  2. R. Chandiramouli
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  3. B. G. Jeyaprakash
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Correspondence to B. G. Jeyaprakash.

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Sriram, S., Chandiramouli, R. & Jeyaprakash, B.G. Influence of fluorine substitution on the properties of CdO nanocluster : a DFT approach. Struct Chem 25, 389–401 (2014). https://doi.org/10.1007/s11224-013-0302-5

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