The recently observed cage-like borospherenes D2d 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 Cs B39+ (1) and Cs B39+ (2) which possess five hexagonal and heptagonal faces and one filled hexagon and follow the bonding pattern of r + p double delocalization with 12 delocalized p bonds
over a r-skeleton, adding two new members to the borospherene family. IR, Raman, and UV-vis spectra of Cs B39+ (1) and Cs B39 + (2) are computationally simulated to facilitate their experimental characterization.
