Stuffed fullerenelike boron carbide nanoclusters

Abstract

Viable stuffed fullerenelike boron carbide nanoclusters, C₅₀B₃₄, C₄₈B₃₆^-2, and their isomers based on an icosahedral B₈₄ fragment of elemental β-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 C₅₀B₃₄(3B). 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.