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      Theoretical analysis: Electronic and optical properties of small Cu-Ag nano alloy clusters
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      Chapter

      Theoretical analysis: Electronic and optical properties of small Cu-Ag nano alloy clusters

      DOI link for Theoretical analysis: Electronic and optical properties of small Cu-Ag nano alloy clusters

      Theoretical analysis: Electronic and optical properties of small Cu-Ag nano alloy clusters book

      Theoretical analysis: Electronic and optical properties of small Cu-Ag nano alloy clusters

      DOI link for Theoretical analysis: Electronic and optical properties of small Cu-Ag nano alloy clusters

      Theoretical analysis: Electronic and optical properties of small Cu-Ag nano alloy clusters book

      ByPrabhat Ranjan, Tanmoy Chakraborty, Ajay Kumar
      BookComputational Chemistry Methodology in Structural Biology and Materials Sciences

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      Edition 1st Edition
      First Published 2017
      Imprint Apple Academic Press
      Pages 13
      eBook ISBN 9781315207544
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      ABSTRACT

      260Due to diverse applications in the field of science and engineering, study of bi-metallic nano alloy clusters is very much popular. Among such nano clusters, the compound formed between Cu-Ag has gained considerable interest because of their unique optical, electronic and magnetic properties. Density functional theory (DFT) is one of the most popular techniques of quantum mechanics to study the electronic properties of materials. Conceptual DFT-based descriptors are indispensable tools to correlate the experimental properties of nano compounds and composites. In this report, we have studied CuAgn; (n = 1–8) nano alloy clusters within theoretical framework of DFT at B3LYP level. The calculated nano alloy clusters show interesting odd-even oscillation behaviors, indicating even number of clusters show higher stability as compare to their neighbor odd number clusters. A close agreement between experimental bond length and computed data also reflect in this analysis.

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