ABSTRACT
Nowadays, the study based on bimetallic nanoalloy clusters have received a lot of attention due to its wide range of applications in science and technology. Addition of single-impurity atom in the pure cluster enhances the stability and physicochemical properties of pure cluster. In this report, Fe-doped Cu clusters have been studied by using density functional theory (DFT) methodology. The DFT-based global descriptors; namely, HOMO–LUMO energy gap, hardness, softness, electronegativity, electrophilicty index and dipole moment of CuFe (n = 1–5) clusters have been computed. The result reveals that nHOMO–LUMO energy gap has direct relationship with molecular hardness and inverse relationship with softness values. The linear correlation between DFT-based descriptors and HOMO–LUMO energy gap supports our study.
