Designing stuffed hetero-fullerene nano-clusters: C26B46N12 and C14B58N12Li12

Abstract

The stuffed fullerene-like nano clusters based on the approximately spherical B₈₄, (B₁₂@B₁₂@B₆₀, fragment of the β-rhombohedral boron), are proposed using Wade's Rules and the criterion of overlap matching. Thus the fifty additional electrons required to make the B₈₄ skeleton electron sufficient, are provided by replacing 26 boron atoms by carbon atoms and 12 boron atoms by nitrogen atoms giving rise to C₂₆B₄₆N₁₂. This particular combination has the added advantage of the fullerene surface made from C₂B₃N five-membered rings having less strain arising from the pyramidalization of the sp² hybridised trigonal planar carbon or nitrogen; the natural angle needed to have an optimum overlap is not far from the 31.7° required for icosahedral symmetry. The advantage from overlap-matching can be further increased by capping the two pentagonal faces of the cluster by a Li atom each, keeping the electron count the same by replacing 12 carbon atoms with 12 boron atoms. DFT based computational results support these formulations.