Details

Autor(en) / Beteiligte

• Sai, Linwei
• Wu, Xue
• Li, Fengyu

Titel

B: a complete core-shell structure with high symmetry

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (26), p.15687-1569

Erscheinungsjahr

2022

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• A complete core-shell and highly symmetric B 96 was designed. The core-shell B 96 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. A complete core-shell B 96 is highly symmetric ( T h ) and stable, and exhibits a superatomic electronic configuration and spherical aromaticity.