Chemical Bonding and Dynamic Structural Fluxionality of a Boron-Based Na5B7 Sandwich Cluster

• Published in: Molecules (Basel, Switzerland) Vol. 28; no. 7; p. 3276
• Main Authors: Han, Peng-Fei, Wang, Ying-Jin, Feng, Lin-Yan, Gao, Shu-Juan, Sun, Qiang, Zhai, Hua-Jin
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 06.04.2023; MDPI
• Subjects: Boron; boron-based alloy clusters; chemical bonding; Chemical bonds; dynamic fluxionality; Ligands; multifold π/σ aromaticity; three-layered sandwich cluster

Doping alkali metals into boron clusters can effectively compensate for the intrinsic electron deficiency of boron and lead to interesting boron-based binary clusters, owing to the small electronegativity of the former elements. We report on the computational design of a three-layered sandwich clust...