A Study on the Impact of Beryllium Doping on the Structural and Electronic Characteristics of Anionic Boron Clusters
Zhi Wei Tan, Yan Fei Hu, De Hui Zhou, Guo Liang Xiang, Miao Dan Wei, Han Zhe Qin, Zi Meng DongABSTRACT
This study employs the CALYPSO structure prediction approach integrated with particle swarm optimization (PSO) as the principal methodological framework, in conjunction with DFT calculations, to perform a comprehensive global search and precise identification of the ground‐state and metastable configurations of Be 2 B n − ( n = 1–12) anionic boron clusters. Initial structural candidates were systematically generated and finally optimized at the M06L/def2svp computational level. Structures were evaluated by comparing total energies and point group symmetries to identify metastable configurations and ground states. Be doping significantly alters the geometry of B clusters, with the double pyramidal D 7H Be 2 B 7 − cluster showing the highest stability. Spectral analysis provided a more comprehensive insight into the properties of Be 2 B n − ( n = 1–12) clusters. Moreover, bonding studies revealed s–p hybridization between the 2 s and 2 p AOs of B and 2 p AOs of Be in Be 2 B 7 − . Adaptive natural density partitioning (AdNDP) and aromaticity assessments confirmed significant π aromaticity in this cluster. Electrostatic potential (ESP) analysis indicated that B–B bonds are prone to interactions with positively charged entities.