DFT Analysis of PtTi‐Double‐Doped Gold Clusters Growth: Structural, Electronic, and Magnetic Properties

Abstract

In this study, the stability, physical properties, and potential applications of gold clusters (Aun) are explored. Using Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) as implemented in the SIESTA Simulation package, we examined the equilibrium geometry, electronic structure, and magnetic characteristics of TiAun, PtTiAun, Aun+1, and Aun+2 (n = 1–16) clusters. The relative stability of these systems is assessed through binding energies, ligands, second‐order energy differences, and HOMO‐LUMO electronic energy gaps. The findings reveal intriguing variations in the rapid formation of planar, 2D, and 3D structures. Binding energies generally increase with larger cluster sizes, indicating that clusters gain energy as they expand. The theoretical HOMO‐LUMO gaps of the most stable MAun (M = Ti, Pt) clusters typically decrease as the cluster size increases. Vertical electron affinity (VEA), vertical ionization potential (VIP), and chemical hardness (η) suggest that certain MAun clusters exhibit unique properties. Furthermore, substituting Ti and Pt atoms alters the magnetic moments of the pure gold clusters.