ABSTRACT
Bimetallic silver-gold nanoalloy clusters up to nine atoms are investigated by using conceptual density functional theory methodology. The Ag-Au nanoalloy cluster have wide range of applications in the field of nanotechnology, material science, biomedicine, and solid-state chemistry, due to their unique electronic, optical, magnetic, and catalysis properties. In this chapter, we have investigated the electronic and optical properties of Au-doped Ag AgnAu (n = 1-8) nanoalloy clusters in terms of conceptual density functional based descriptors, namely, highest occupied molecular orbital (HOMO)– lowest unoccupied molecular orbital (LUMO) energy gap, electronegativity, hardness, softness, electrophilicity index, and dipole moment. The computed HOMO-LUMO energy gap and hardness displays pronounced odd-even oscillation behavior as a function of cluster of size. The result exhibits that Ag5Au nanoalloy cluster is the most stable cluster, indicating maximum number of HOMO-LUMO energy gap in the range of n = 1-8. The high value of linear correlation coefficient between HOMO-LUMO energy gap and computed descriptors validates our analysis.
