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A DFT study on structural and electronic properties of Mn substituted CdO nanoclusters

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Abstract

Manganese substituted Cadmium Oxide clusters (Cd n−1O n Mn) for n = 2 to 7 were optimized using B3LYP exchange correlation function with LanL2DZ as basis set. Structures such as linear, ring and three dimensional structures were optimized to study the structural stability along with dipole moment, HOMO-LUMO gap, ionization potential, electron affinity, stability factor, binding energy and vibrational intensity. The stability of the structure based on the stability factor, binding energy and vibrational intensity were analyzed and reported. The electronic properties are discussed in terms of HOMO-LUMO gap, ionization potential and electron affinity.

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Authors and Affiliations

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

    R. Chandiramouli & B. G. Jeyaprakash

  2. Centre for Nanotechnology & Advanced Biomaterials, SASTRA University, Tirumalaisamudram, Thanjavur, 613401, India

    B. G. Jeyaprakash

Authors
  1. R. Chandiramouli
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  2. B. G. Jeyaprakash
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Correspondence to B. G. Jeyaprakash.

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Chandiramouli, R., Jeyaprakash, B.G. A DFT study on structural and electronic properties of Mn substituted CdO nanoclusters. Eur. Phys. J. D 68, 8 (2014). https://doi.org/10.1140/epjd/e2013-40286-y

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  • DOI: https://doi.org/10.1140/epjd/e2013-40286-y

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