B80 Fullerene: An AbInitio Prediction of Geometry, Stability, and Electronic Structure

The geometry, electronic, and structural properties of an unusually stable boron cage made of 80 boron atoms are studied, using ab initio calculations. The shape of this cluster is very similar to that of the well-known C₆₀ fullerene, but in the B₈₀ case, there is an additional atom in the center of each hexagon. The resulting cage preserves the I_h symmetry, has a relatively large highest occupied and lowest unoccupied energy gap (∼1eV) and, most importantly, is energetically more stable than boron double rings, which were detected in experiments and considered as building blocks of boron nanotubes. To our knowledge, this is the most stable boron cage studied so far.