Density-functional theory at the B3LYP/LANL2DZ level has been employed to probe the structure and electronic properties of derivatives of the D6-symmetrical C24 fullerene. The energetic stability of C24 is assessed as transition metals (TM) from Groups 11 and 12 are inserted at either endohedral (TM@C24) or exohedral (C24-TM) sites. The analysis encompasses various ionizations and spin states for each metal. The optimized C24-TM geometries yield C – TM bond lengths that are consistent with comparable carbon-metal bond lengths and result in a slight deformation of the C24 cage as the bonding carbon takes on more sp3 character. With the exception of gold(III), all TM@C24 equilibrium structures maintain the cage structure of the fullerene with only a slight increase in the diameter. Preliminary results indicate that the singlet spin of Group 11 endohedral TM1+ ions are favored; however, the triplet state of the Group 12 endohedral TM2+ ions are energetically preferred. Additionally, optimal energetic stability of all exohedral complexes favor the triplet spin state, regardless of the metal.

Energetic stability of endo- and exohedral metallofullerene derivatives of C24

251st National Meeting (2016)

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