title: B14: an all-boron fullerene.
abstract: Experiments revealed that small boron cluster anions and cations are (quasi-)planar. For neutral boron cluster, (quasi-)planar motifs are also suggested to be global minimum by many theoretical studies, and a structural transformation from quasi-planar to double-ring tubular structures occurs at B(20). However, a missing opportunity is found for neutral B(14), which is a flat cage and more stable than the previous quasi-planar one by high level ab initio calculations. The B(14) cage has a large HOMO-LUMO gap (2.69 eV), and NICS values reveal that it is even more aromatic than the known most aromatic quasi-planar B(12) and double-ring B(20), which indicates a close-shell electronic structure. Chemical bonding analysis given by AdNDP reveals that the B(14) cage is an all-boron fullerene with 18 delocalized σ-electrons following the 2(n+1)(2) rule of spherical aromaticity. The geometry and bonding features of the B(14) cage are unique denying conversional thinking.
authors.affiliation: School of Chemistry and Chemical Engineering, Anhui University, Hefei, Anhui 230039, China. clj@ustc.edu
authors.forename: Longjiu
authors.initials: L
authors.lastname: Cheng