The Boron Buckyball has an Unexpected Th Symmetry

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dc.creatorGopakumar, G.
dc.creatorNguyen, Minh Tho
dc.creatorCeulemans, Arnout
dc.date2007-08-17
dc.date2007-12-11
dc.date.accessioned2026-07-07T08:48:04Z
dc.date.available2026-07-07T08:48:04Z
dc.descriptionThe 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.
dc.description10 pages, 1 Table, 2 Figures
dc.identifierhttps://arxiv.org/abs/0708.2331
dc.identifierhttp://arxiv.org/abs/0708.2331
dc.identifierdoi:10.1016/j.cplett.2007.11.030
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/143817
dc.subjectOther Condensed Matter
dc.titleThe Boron Buckyball has an Unexpected Th Symmetry
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