Theoretical Analysis of Au-Pd Nanoalloy Clusters: A DFT Study

Abstract

Abstract The study of bimetallic nanoalloy clusters has attracted a lot of attention now a days due to its unique physico-chemical properties. Among several bimetallic clusters, the compound formed between gold and palladium is of high importance due to its interesting catalytic properties. Density Functional Theory (DFT) is highly dominating method to compute the electronic properties of materials. In this article, we have reported the physical and chemical properties of AunPd (n=1-6) nanoalloy clusters in terms of Conceptual Density Functional Theory (CDFT) based descriptors. The CDFT based descriptors viz. HOMO-LUMO energy gap, hardness, softness, electronegativity andelectrophilicity index of AunPd nanoalloy clusters have been calculated. The result exhibits that energy gap of Au-Pd clusters maintain linear relationship with hardness values and inverse relationship with softness values. The HOMO-LUMO energy gap also display odd-even oscillation behavior, in which cluster containing total number of even atoms are more stable as compared to their neighbor cluster with total number of odd atoms.