Abstract
Abstract A novel heterofullerene-C 58 Xe-C 2V molecule has been reported here. It is a molecule that one xenon atom replaces a 6–6 C–C bond on the surface of C 60 . Density functional calculations and minimization techniques have been employed to characterize the structural and electronic properties of the molecule. Geometry, electronic properties, vibrational frequencies and spectral signals of nuclear magnetic resonance (NMR) of the molecule have been calculated at the B3LYP/6-31G* level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface. Its heat of formation is estimated, 840.7 kcal/mol.
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