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• W2021809886 startingPage "13679" @default.
• W2021809886 abstract "Using ab initio calculations, we analyze electronic structure and vibrational modes of the boron fullerene B80, a stable, spherical cage similar in shape to the well-known C60. There exist several isomers, lying close in structure and energy, with total energy difference within ∼30 meV. We present detailed analysis of their electronic structure and geometry. Calculated radial breathing mode frequency turns out to be 474 cm−1, which can be a characteristic of B80 in Raman spectroscopy. Since the B80 structure is made of interwoven double-ring clusters, we also investigate double-rings with various diameters. We present their structure and HOMO−LUMO dependence on the diameter, and find out that the gap alternates for different sizes and closes its value for infinite double-ring." @default.
• W2021809886 created "2016-06-24" @default.
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• W2021809886 date "2008-11-26" @default.
• W2021809886 modified "2023-09-26" @default.
• W2021809886 title "The Boron Buckyball and Its Precursors: An Electronic Structure Study" @default.
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• W2021809886 doi "https://doi.org/10.1021/jp807406x" @default.
• W2021809886 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19035667" @default.
• W2021809886 hasPublicationYear "2008" @default.
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