The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

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This work presents systematic studies of the possible classical structures of Si36H36 and C36H36 nanocages using density functional theory calculations. The computed structures, relative stabilities, and electronic properties of these silicon‐ and carbon‐based hydrides are investigated and compared. The results indicate that none of the Si36H36 or C36H36 nanocages exhibit a perfect spherical shape. Hydrogenated nanocages with higher number of adjacent pentagons are more stable and this observation is contrary to the trend of bare fullerenes. The hydrogenated small cages are energetically more favorable than large ones according to the obtained binding energies. Moreover, the energy levels, distributions, and irreducible representations of the frontier orbital for Si36H36 and C36H36 nanocages are also explored. Obvious localizations within the inner space of nanocages are detected for the lowest unoccupied molecular orbital of C36H36. © 2014 Wiley Periodicals, Inc.

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