A face-sharing bi-icosahedral motif is proposed as a candidate structure of the magic cluster, Al23−, on the basis of DFT calculations. The structure can be viewed as a quasi-molecule made of two Al13 (D3d) superatoms with an open electronic configuration via constructive overlap of 1F and 2P superatomic orbitals. A face-sharing tri-icosahedral motif is also predicted for Al33−.
K. Koyasu and T. Tsukuda, Phys. Chem. Chem. Phys., 2014, 16, 21717 DOI: 10.1039/C4CP03199G
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