ABSTRACT
A systematic first principle calculation on the electronic properties for small nanoalloy clusters of gold—vanadium is performed using local spin density approximation (LSDA) exchange correlation with basis set LANL2DZ. Density functional theory (DFT) is one of the most popular techniques of quantum mechanics to study the electronic properties of matter. Conceptual density functional theory (CDFT)-based descriptors have spun to be an important key parameter to analyze and correlate the experimental properties of clusters. In this report, small nanoalloy clusters of gold and vanadium, AunV (n = 1-7), have been studied invoking CDFT-based descriptors. The CDFT-based descriptors viz., highly occupied molecular orbital (HOMO)— lowest unoccupied molecular orbital (LUMO) energy gap, molecular hardness OA softness (S), electronegativity (x), and electrophilicity index (w), have been computed. The linear regression analysis has been done between HOMO—LUMO energy gap and molecular hardness. The high value of regression coefficient predicts the efficacy of our proposed model.
