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We report the electronic structure of methyne boron buckyballs B68(CH)12 andB72(CH)8 obtained by substituting respectively 12 and 8 boron cap atoms bymethyne CH groups on the boron buckyball B80. DFT calculations and minimizationtechniques have been employed to characterize the structural and electronicproperties of endo and exo isomers of these molecules in Th symmetry. Avibrational frequencies analysis predicts that only endo-B72(CH)8 correspondsto a true minimum on the potential energy hypersurface with a cohesive energysimilar to the boron buckyball. The viable existence of this carboron buckyballopens new perspectives for a synthesis of large boron clusters.

Methyne Capping in the Boron Buckyball : A Viable Possibility