A QUANTUM CHEMICAL STUDY OF THE Fe@C60 ENDOCOMPLEX
S. G. Semenov1, M. E. Bedrina2, M. V. Makarova2, A. V. Titov1,2
1Konstantinov Petersburg Nuclear Physics Institute, St. Petersburg, Russia
2St. Petersburg State University, St. Petersburg, Russia
Keywords: эндокомплекс Fe@C, основное и возбужденное состояния, структура, перегруппировка по Стоуну-Уэйлсу, DFT, PBE0, Fe@C endocomplex, ground and excited states, structure, Stone-Wales rearrangement
Abstract
At the DFT (U)PBE0/cc-pVDZ level the structural parameters of a hypothetical Fe@ C 60 endocomplex are determined. The ( A 1// C 3 v )-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 С60 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.
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