B96: a complete core–shell structure with high symmetry. Issue 26 (6th June 2022)

• Record Type: Journal Article
• Authors: Sai, Linwei; Wu, Xue; Li, Fengyu
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 26(2022)
• Page Start: 15687
• Page End: 15690
• Publication Date: 2022-06-06
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp01865a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : A complete core–shell B96 is highly symmetric ( T h ) and stable, and exhibits a superatomic electronic configuration and spherical aromaticity. Abstract : A complete core–shell and highly symmetric B96 was designed. The core–shell B96 of T h 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.