B111,B112,B113,and B114:The most stable core-shell borospherenes with an icosahedral B12 core at the

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Boron allotropes are known to be predominately constructed by icosahedral B12 cages,while icosahedral-B12 stuffing proves to effectively improve the stability of fullerene-like boron nanoclusters in the size range between B98-B102.However,the thermodynamically most stable core-shell borospherenes with a B12 icosahedron at the center still remains unknown.Based on the structural motif of D5h C70 and extensive first-principles theory calculations,we predict herein the high-symmetry C5v B111+ (3) which satisfies the Wade\'s n+1 and n+2 skeletal electron counting rules exactly and the approximately electron sufficient Cs B111 (4),Cs B112 (5),Cs B113 (6),and Cs B114 (7) which are the most stable neutral core-shell borospherenes with a B12 icosahedron at the center reported to date in the size range between B68-B130,with Cs B112 (5) being the thermodynamically most favorite species in the series.Detailed orbital and bonding analyses indicate that these spherically aromatic species all contain a negatively charged icosahedral B122-core at the center which exhibits typical superatomic behaviors in the electronic configuration of 1S21 P61 D101F8,with its dangling valences saturated by twelve radial B-B 2c-2e σ bonds between the B12 inner core and the B70 outer shell.The infrared (IR) and Raman spectra of the concerned species are computationally simulated to facilitate their future characterizations.
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