Issue 26, 2022

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.

Graphical abstract: B96: a complete core–shell structure with high symmetry

Supplementary files

Article information

Article type
Communication
Submitted
23 Apr 2022
Accepted
20 May 2022
First published
21 May 2022

Phys. Chem. Chem. Phys., 2022,24, 15687-15690

B96: a complete core–shell structure with high symmetry

L. Sai, X. Wu and F. Li, Phys. Chem. Chem. Phys., 2022, 24, 15687 DOI: 10.1039/D2CP01865A

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