Theoretical Predictions of a New Family of Stable Bismuth and Other Group 15 Fullerenes

Abstract

Motivated by the structure and properties of isoelectronic carbon “fulleranes” and the recent synthesis of bismuth nanotubes and nanowires, we have studied, by density functional theory using the hybrid B3LYP functional and large doubly polarized valence triple-ζ (TZVPP) basis sets, Bin cages, n = 4−80, similar to CnHn. It is shown that such cages have very high binding energies, high symmetry, and large highest occupied-lower unoccupied molecular orbital (HOMO−LUMO) energy gaps. The larger cages are considerably stabilized through bond-puckering, similarly to CnHn and SinHn. In addition endohedral doping of these “fullerenes” with similar or different group 15 atoms leads to structures with well localized spin at the central atom, which is highly suggestive of possible technological applications in electronic and optoelectronic nanodevices and quantum computing. Energetically, the optimum cage size for efficient doping with similar or different group 15 atom corresponds to the n = 50. On the basis of bin...