The boron buckyball has an unexpected Th symmetry

The boron buckyball avoids the high symmetry icosahedral cage structure. The previously reported Ih symmetric structure is not an energy minimum in the potential energy surface and exhibits a spontaneous symmetry breaking to yield a puckered cage with a rare Th symmetry. The HOMO–LUMO gap is twice as large as the reported value and amounts to 1.94 eV at B3LYP/6-31G(d) level. The valence orbital structure of boron buckyball is identical to the one in the carbon analogue.