Open access
Sep 2026
Mixed Localized and Delocalized Bonding in a Linear‑B3‑Centered B3Mg6 – Cluster
The structural and bonding properties of the boron–magnesium alloy cluster B3Mg6 – were investigated using quantum chemical calculations. The global minimum is identified as a highly symmetric D 3h structure featuring an unusual linear B3 core embedded in a Mg-rich framework. Bonding analyses show that the cluster cont...
Shu-Juan Gao, Chong Hu, Feng Li et al.
· ACS Omega · 0 citations