Methyne Capping in the Boron Buckyball : A Viable Possibility

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dc.creatorMuya, Jules Tshishimbi
dc.creatorNguyen, Minh Tho
dc.creatorCeulemans, Arnout
dc.date2009-05-22
dc.date.accessioned2026-07-07T13:17:35Z
dc.date.available2026-07-07T13:17:35Z
dc.descriptionWe report the electronic structure of methyne boron buckyballs B68(CH)12 and B72(CH)8 obtained by substituting respectively 12 and 8 boron cap atoms by methyne CH groups on the boron buckyball B80. DFT calculations and minimization techniques have been employed to characterize the structural and electronic properties of endo and exo isomers of these molecules in Th symmetry. A vibrational frequencies analysis predicts that only endo-B72(CH)8 corresponds to a true minimum on the potential energy hypersurface with a cohesive energy similar to the boron buckyball. The viable existence of this carboron buckyball opens new perspectives for a synthesis of large boron clusters.
dc.description3 pages, 5 figures, 4 tables
dc.identifierhttps://arxiv.org/abs/0905.3707
dc.identifierhttp://arxiv.org/abs/0905.3707
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/231158
dc.subjectMaterials Science
dc.subjectOther Condensed Matter
dc.titleMethyne Capping in the Boron Buckyball : A Viable Possibility
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