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

The recently observed cage-like borospherenes D-2d B-40 (-/0) and C-3/C-2 B-39(-) 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 B-39(+) (1) and Cs B-39(+) (2) which possess five hexagonal and heptagonal faces and one filled hexagon and follow the bonding pattern of sigma + pi double delocalization with 12 delocalized p bonds over a sigma-skeleton, adding two new members to the borospherene family. IR, Raman, and UV-vis spectra of Cs B-39(+) (1) and Cs B-39(+) (2) are computationally simulated to facilitate their experimental characterization.