B 96 : a complete core–shell structure with high symmetry

作者：Linwei Sai, Xue Wu, Fengyu Li · 发表于：Physical Chemistry Chemical Physics · 年份：2022 · DOI：10.1039/d2cp01865a · 被引用次数：20 · 研究领域：Boron and Carbon Nanomaterials Research、Boron Compounds in Chemistry、MXene and MAX Phase Materials

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.