ABSTRACT
The study of bimetallic clusters has become an important topic of research due to its ability to connect with the vital applications of science and technology. In recent years, bimetallic clusters have received large attention because of its large applications in fabrications, biology, nanoscience, catalysis, and medicine. Among these bimetallic clusters, the compound formed between Cu and Au is of immense importance due to its interesting electronic and optical properties. Density functional theory (DFT) is the most efficacious approach of quantum mechanics to study the electronic properties of matter. In this chapter, we have studied the physico-chemical properties of CuAun (n = 1-8) invoking conceptual density functional theory (CDFT)-based descriptors. Our results reveal that Cu-Au has highest HOMO-LUMO energy gap and CuAu8 has least energy gap in this series. The linear correlation between CDFT-based descriptors and HOMO-LUMO energy gap supports our analysis.
