ABSTRACT

The study of bimetallic nanoalloy clusters is of high importance nowadays due to its unique electronic, optical, and magnetic properties. Among such clusters, the compound formed between copper (Cu) and gold (Au) has received considerable interest because of its potential applications in nanoscience, medicine, biology, and catalysis. In recent times, density functional theory (DFT) is one of the most used methodology of quantum mechanics to study the electronic structure of matter. Conceptual DFT-based descriptors have been used to reveal experimental properties qualitatively. In this report, structural, electronic, and optical properties of 44bimetallic Cu-Au nanoalloy clusters with one Au atom https://www.w3.org/1998/Math/MathML"> AuCu n λ https://s3-euw1-ap-pe-df-pch-content-public-p.s3.eu-west-1.amazonaws.com/9780429398254/054e0db2-9f28-4873-987b-d5237b8af738/content/inequ4_4.tif" xmlns:xlink="https://www.w3.org/1999/xlink"/> (λ = 0, ± 1; n = 1-8) have been studied invoking conceptual DFT-based descriptors. The results display that the ground state, configurations of Cu-Au clusters look like pure copper clusters in shape. The ground state configurations of clusters have planar geometry till n = 5 and three-dimensional structure for n = 6, 7, and 8. The computed highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap as a function of cluster size reveal pronounced odd-even oscillation behavior for neutral and charged Cu-Au clusters. The DFT-based descriptors, namely, electronegativity, hardness, softness, electrophilicity index are also discussed. The high value of linear correlation between HOMO-LUMO gaps along with computed softness validates our analysis.