Using first-principles calculations, this study unveils a spherically aromatic core–shell B12@B80 structure featuring a B12 icosahedral core, which is the smallest complete coating icosahedral B12 core–shell Bn cluster to date. Detailed orbital and bonding analyses reveal that the icosahedral B12 core exhibits prominent superatomic behavior with the electronic configuration 1S21P61D101F8.
Y. Chen, J. Guo, P. Liu, H. Zhao, J. Wang and Y. Liu, Phys. Chem. Chem. Phys., 2025, 27, 655 DOI: 10.1039/D4CP03471F
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