Probing the Structural and Electronic Properties of the Anionic and Neutral Tellurium-Doped Boron Clusters TeB_n^q (n = 3–16, q = 0, −1)

Abstract

In this study, we employ density functional theory along with the artificial bee colony algorithm for cluster global optimization to explore the low-lying structures of TeB n q (n = 3− 16, q = 0, −1). The primary focus is on reporting the structural properties of these clusters. The results reveal a consistent doping pattern of the tellurium atom onto the in-plane edges of planar or quasi-planar boron clusters in the most energetically stable isomers. Additionally, we simulate the photoelectron spectra of the cluster anions. Through relative stability analysis, we identify three clusters with magic numbers −TeB 7 − , TeB 10 , and TeB 12 . The aromaticity of these clusters is elucidated using adaptive natural density partitioning (AdNDP) and magnetic properties analysis. Notably, TeB 7− exhibits a perfect σ−π doubly aromatic structure, while TeB 12 demonstrates strong island aromaticity. These findings significantly contribute to our understanding of the structural and electronic properties of these clusters.