Structural evolution and electronic properties of medium-sized boron clusters doped with selenium

The exploration of boron-doped clusters' structures and properties significantly advances our understanding of nanomaterials at the microscopic level. This study employs density functional theory to systematically investigate the structural evolution and electronic properties of singly Se-doped boron-based clusters, SeBn− (n = 16–24). The dopant atom exhibits a distinct preference for positioning outside the Bn−/0 framework, mirroring the arrangement found in the corresponding pure boron skeleton. Predicting the structural and electronic properties of doped clusters using simulated photoelectron spectra. Notably, magic clusters SeB19− and SeB23− are identified, showcasing remarkable relative stability. Furthermore, SeB24− is suggested to potentially exist as a pseudo-tubular isomer, representing a unique three-dimensional structure. The natural population analysis uncovers an electron transfer from Se to B atoms. The electronic localization function highlights substantial electron delocalization in SeBn−. Additionally, isochemical shielding surface analysis reveals pronounced aromaticity in the pseudo-tubular SeB24− isomer, thereby significantly enhancing the overall stability of the clusters.