Viable stuffed fullerenelike boron carbide nanoclusters, , , and their isomers based on an icosahedral fragment of elemental -rhombohedral boron have been investigated using density functional theory calculations. The structure and the stability of these clusters are rationalized using the polyhedral skeletal electron counting and ring-cap orbital overlap compatibility rules. The curvature of the fullerene was found to play a vital role in achieving the most stable isomer . The large highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, three dimensional aromaticity, and electron detachment energies support their high stability. Further, the IR and Raman active modes were recognized.
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In Table I the NICS at GIAO-HF/6-31G(d)//B3LYP/6-31G(d). See supplementary material Ref. 22 for detailed energetics, H-L gaps, curvatures, NICS, diameters, bond distances, number of bond types, frequencies, and Cartesian coordinates calculated at PBE/DNP and B3LYP/6-31G(d) of all the clusters considered here.
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