ABSTRACT
166Due to diverse nature of applications in the field of science and technology, nowadays study of bimetallic nanoalloy clusters is of immense importance. A deep insight is required to explore the structure and physicochemical properties of such compounds. Among such nanoalloy clusters, the compound formed between Cu and Au has received a lot of attention because of their unique electronic, optical, mechanical, and magnetic properties, which have large application in the area of nanotechnology, material science, and medicine. Density functional theory (DFT) is one of the successful approaches of quantum mechanics to study the electronic properties of materials. Conceptual DFT-based descriptors have been used to reveal experimental properties qualitatively. In this report, we have investigated the geometrical structures and physicochemical properties of CuAu n (n = 1-7) invoking DFT methodology. The result predicts that low-lying ground state structure of coppergold clusters have planar structure. The computed highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap of Cu-Au shows interesting odd-even oscillation behavior. A close agreement between experimental and our computed bond length is also observed.
