2007/08/31 by G. Gopakumar, Gopinadhanpillai Gopakumar, Minh Tho Nguyen +1 · 2 citations
Earth and Planetary Sciences · Materials Science · Medicine · Physics and Astronomy · #Boron Compounds in Chemistry #Boron and Carbon Nanomaterials Research #High-pressure geophysics and materials #cond-mat.other
paper · pdf · doi:10.1016/j.cplett.2007.11.030
10 pages, 1 Table, 2 Figures
openalex publication_date 2007/11/20 · arxiv created 2007/12/11 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.