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- W2758847695 abstract "Density-functional theory at the B3LYP/LanL2DZ level has been employed to probe the structure and electronic properties of the D2h-symmetrical C20 fullerene. The energetic stability of C20 is assessed as transition metals (TM) from Groups 11 and 12 are inserted at either endohedral ([email protected]20) or exohedral (TM-C20) sites. The analysis encompasses various ionizations and spin states for each metal. The lowest-energy exohedral derivatives in Group 11 all favor the low spin-state, whereas the neutral Group 12 complexes favor the high spin-state. The energetic stability of the exohedral, as measured by the dissociation energy, increases as the charge increases for a given metal. Significantly more interaction occurs between the TM and the C20 cage in the endohedral derivatives as is evidenced by electric charge being transferred to the carbon cage from both the ns and (n-1)d atomic orbitals of the TM. There was not an observed preference of spin-state for the endohedrals since in many cases the relative energy difference between comparable spin-states ranged between 0.00 eV and 1.10 eV. Of the endohedrals only [email protected]202+ and [email protected]202+ yielded total energies that were less and therefore more stable than the isolated C20 and TM entities." @default.
- W2758847695 created "2017-10-06" @default.
- W2758847695 creator A5036585010 @default.
- W2758847695 creator A5071132661 @default.
- W2758847695 creator A5071994818 @default.
- W2758847695 date "2017-11-01" @default.
- W2758847695 modified "2023-09-25" @default.
- W2758847695 title "Investigation into the molecular structure, electronic properties, and energetic stability of endohedral (TM@C 20 ) and exohedral (TM-C 20 ) metallofullerene derivatives of C 20 : TM = Group 11 and 12 transition metal atoms/ions" @default.
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