The Boron Buckyball has an Unexpected Th Symmetry

Details The Boron Buckyball has an Unexpected Th Symmetry The Boron Buckyball has an Unexpected Th Symmetry

2007-08-17

arxiv.org/abs/0708.2331v2

Physics

Condensed Matter

Other Condensed Matter

10 pages, 1 Table, 2 Figures

Scientific paper

10.1016/j.cplett.2007.11.030

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.

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