Cage-like B40 a perfect borospherene monocation

     The recent discovery of perfect cage-like D2d B40− and D2d B40 (all-boron fullerenes) has led to the emergence of a borospherene family. However, the geometrical and electronic structures of their cationic counterpart B40+ , previously detected in gas phase, remain unknown to date. Based on extensive first-principles theory calculations, we present herein the possibility of a perfect cage-like D2d B40+ (1) (2 A1) for the monocation, which turns out to be the global minimum of the system similar to B40− and B40, adding a new member to the borospherene family. Molecular dynamics simulations indicate that D2d B40+ (1) is dynamically stable at 300 K, whereas it starts to fluctuate at 500 K between the two lowest-lying isomers D2dB40+ (1) (W) and Cs B40+ (3) (M) in concerted WX-M mechanisms via the transition state of C1 B40+ (X), with forward (W→X→M) and backward (M→X→W) activation energies (Ea) of 14.6 and 6.9 kcal mol−1 , respectively. The spectra from IR, Raman, and UV–vis analyses were simulated to facilitate future characterization of this important borospherene monocation.