Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1–7) Nanoalloy Clusters

Abstract

AbstractThe study of bimetallic nanoalloy clusters is of immense importance due to their diverse applications in the field of science and engineering. A deep theoretical insight is required to explain the physico-chemical properties of such compounds. Among such nanoalloy clusters, the compound formed between Ag and Au has received a lot of attention because of their marked electronic, catalytic, optical and magnetic properties. Density Functional Theory (DFT) is one of the most successful approaches of quantum mechanics to study the electronic properties of materials. Conceptual DFT-based descriptors have turned to be indispensable tools for analysing and correlating the experimental properties of compounds. In this report, we have investigated the ground state configurations and physico-chemical properties of Ag2AuNλ(N= 1–7,λ=±1, 0) nanoalloy clusters invoking DFT methodology. Our computed data exhibits interesting odd-even oscillation behaviour. A close agreement between experimental and our computed bond length supports our theoretical analysis.