B96: a complete core–shell structure with high symmetry†
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.
- This article is part of the themed collection: 2022 PCCP HOT Articles