Bowl-shaped Cluster CuB 12 - : A Viable Global Minimum with Twofold Aromaticity.
José Solar-EncinasLuis Leyva-ParraOsvaldo YáñezDiego InostrozaJulio R Barrios-LlacuachaquiAlejandro Vásquez-EspinalWalter OrellanaWilliam TiznadoPublished in: Chemphyschem : a European journal of chemical physics and physical chemistry (2022)
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.