ABSTRACT
The study of Ag-Au nanoalloy clusters is of considerable interest due to a unique optical and electronic and large range of technological applications in biosciences, material sciences, and catalysis. Density functional theory (DFT) is the most efficient technique of quantum mechanics to explore the electronic properties of matter. Conceptual density functional theory (CDFT) has been proven to be an essential tool to correlate the experimental properties of clusters with CDFT-based descriptors. In this chapter, conformational analysis of Ag-Au clusters has been studied by using DFT methodology. We have computed CDFT-based descriptors viz. HOMO-LUMO energy gap, electronegativity, hardness, softness, electrophilicity index, and dipole moment of trimers by changing the angle between the atoms.
