Abstract
Serving as the premise to understand bulk allotropes, boron clusters have been intriguing experimentalists and theoreticians to study their geometries and chemical bonding. Here, we designed a complete core-shell B160 cluster stuffed by two B12 cores, which is energetically preferable over the bilayer structure of the same size. The unprecedented peanutlike structure with Ci symmetry has superior stability and exhibits superatomic electronic configuration and spherical aromaticity. Our theoretical work not only proposed the core-shell structure of dual icosahedrons for the first time but also indicated the multi-B12 core-shell structural pattern in boron particles, bridging to boron crystalline structures.
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