Bowl‐shaped Cluster CuB12−: A Viable Global Minimum with Twofold Aromaticity

Abstract A low‐lying structure is revealed for the CuB 12 − cluster, which is bowl‐shaped. It consists of a triangular CuB 2 base and a B 10 rim. Molecular dynamics simulations indicates its structural robustness; at an elevated temperature (600 K), the base rotates reversibly within the B 10 perimeter. Chemical bonding analysis detects 2σ‐ and 3π‐delocalized bonds, suggesting double aromaticity. This is also confirmed by two diatropic and concentric ring currents under an external magnetic field.