Conformational Study of Bimetallic Trimers Cu-Ag Nanoalloy Clusters

Abstract

The study of bimetallic Cu-Ag nanoalloy clusters is of considerable interest due to unique electronic, optical, and magnetic properties and it has potential applications in medical sciences, fabrications, nanosci-ence, and catalysis. Density functional theory (DFT) is the most efficient technique of quantum mechanics to explore the electronic properties of materials. In this article, conformational analysis of three atoms of Cu-Ag clusters have been studied invoking DFT-based descriptors. We have computed DFT-based descriptors, namely, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap, electronegativity, hardness, softness, electrophilicity index, and dipole moment of trimers Cu-Ag clusters by changing the angle between the atoms. The study reveals that linear structure of bimetallic clusters is more stable than other conformations.