科研之友
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摘要
At the DFT (U) PBE0/cc-pVDZ level the structural parameters of a hypothetical Fe@C-60 endocomplex are determined. The (A(1)//C-3v)-Fe@C-60 state characterized by the electron spin square of 3.07 au, the free valence of 4.15, the dipole moment of 1.15 D, and the 172 pm Fe nuclear shift relative to the center of inertia of C-60 corresponds to the energy minimum. The Stone-Wales rearrangement in the quasi-triplet state increases the endocomplex energy by 1.56 eV and by 0.79 eV in the quasi-quintet state.
- 出版日期2017-5
