Deciphering the Structural and Electronic Properties of RuSi₃^–/0 Clusters: Insights from Anion Photoelectron Spectroscopy and Theoretical Analysis

Transition metal (TM) silicides have attracted significant attention in materials science due to their desirable physical properties and varied applications across industries ranging from microelectronics to catalysis. This study uniquely explores the structural and bonding characteristics of ruthenium-doped silicon clusters, specifically RuSi₃, presenting new experimental and computational insights into these anionic and neutral species. Mass-selected photoelectron spectroscopy, alongside advanced theoretical techniques including density functional theory (DFT) and high-precision coupled cluster (CCSD(T)) methods, was employed to probe the electronic structures and energetic properties of RuSi₃^- anion and its neutral counterpart. The results reveal the presence of multiple isomers within RuSi₃^-, characterized by distinct electronic configurations, and show a strong correlation between experimental and theoretical vertical detachment energy (VDE). Notably, the findings indicate that the covalent interactions and charge distributions in these clusters significantly influence their stability and reactivity.