title: Cage-like B40 (+): a perfect borospherene monocation.
abstract: The recent discovery of perfect cage-like D 2d B40 (-) and D 2d 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 D 2d 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 D 2d B40 (+) (1) is dynamically stable at 300 K, whereas it starts to fluctuate at 500 K between the two lowest-lying isomers D 2d B40 (+) (1) (W) and C s B40 (+) (3) (M) in concerted W-X-M mechanisms via the transition state of C 1 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.
authors.affiliation: Institute of Molecular Science, Shanxi University, Taiyuan, 030006, Shanxi, People's Republic of China.
authors.forename: Hai-Ru
authors.initials: HR
authors.lastname: Li
authors.affiliation: Institute of Molecular Science, Shanxi University, Taiyuan, 030006, Shanxi, People's Republic of China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Chen
authors.affiliation: Institute of Molecular Science, Shanxi University, Taiyuan, 030006, Shanxi, People's Republic of China.
authors.forename: Xin-Xin
authors.initials: XX
authors.lastname: Tian
authors.affiliation: Institute of Molecular Science, Shanxi University, Taiyuan, 030006, Shanxi, People's Republic of China.
authors.forename: Hai-Gang
authors.initials: HG
authors.lastname: Lu
authors.affiliation: Institute of Molecular Science, Shanxi University, Taiyuan, 030006, Shanxi, People's Republic of China.
authors.forename: Hua-Jin
authors.initials: HJ
authors.lastname: Zhai
authors.affiliation: Institute of Molecular Science, Shanxi University, Taiyuan, 030006, Shanxi, People's Republic of China. lisidian@yahoo.com.
authors.forename: Si-Dian
authors.initials: SD
authors.lastname: Li
keywords: B40 +; Borospherene; First-principles theory; IR; Monocation; Raman; UV–vis