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.
