B96: a complete core-shell structure with high symmetry.

Abstract

A complete core-shell and highly symmetric B96 was designed. The core-shell B96 of Th symmetry is energetically favorable compared to the bilayer motif and the core-shell structure can be well maintained during first-principles molecular dynamics simulations at high temperatures (up to 1000 K). Moreover, it exhibits a superatomic electronic configuration and spherical aromaticity. Our theoretical work not only confirmed that the core-shell structural pattern is more energetically favorable for large-sized boron clusters, but also provided a strategy to design large boron clusters with a core-shell structure of high symmetry.