  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.
