Cage-like B39+ clusters with the bonding pattern of σ + π double delocalization: new members of the borospherene family

Abstract

The recently observed cage-like borospherenes D_2d B₄₀^−/0 and C₃/C₂ B₃₉⁻ have attracted considerable attention in chemistry and materials science. Based on extensive global minimum searches and first-principles theory calculations, we present herein the possibility of cage-like C_s B₃₉⁺ (1) and C_s B₃₉⁺ (2) which possess five hexagonal and heptagonal faces and one filled hexagon and follow the bonding pattern of σ + π double delocalization with 12 delocalized π bonds over a σ-skeleton, adding two new members to the borospherene family. IR, Raman, and UV-vis spectra of C_s B₃₉⁺ (1) and C_s B₃₉⁺ (2) are computationally simulated to facilitate their experimental characterization.