Email this article A quantum chemical study of the Fe@C60 endocomplex
- Authors: Semenov S.G.1, Bedrina M.E.2, Makarova M.V.2, Titov A.V.1,2
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Affiliations:
- National Research Center “Kurchatov Institute”
- St. Petersburg State University
- Issue: Vol 58, No 3 (2017)
- Pages: 447-451
- Section: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/161238
- DOI: https://doi.org/10.1134/S0022476617030040
- ID: 161238
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Abstract
At the DFT (U)PBE0/cc-pVDZ level the structural parameters of a hypothetical Fe@C60 endocomplex are determined. The (A1//C3v)–Fe@C60 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.
About the authors
S. G. Semenov
National Research Center “Kurchatov Institute”
Author for correspondence.
Email: ssemenow7@yandex.ru
Russian Federation, St. Petersburg
M. E. Bedrina
St. Petersburg State University
Email: ssemenow7@yandex.ru
Russian Federation, St. Petersburg
M. V. Makarova
St. Petersburg State University
Email: ssemenow7@yandex.ru
Russian Federation, St. Petersburg
A. V. Titov
National Research Center “Kurchatov Institute”; St. Petersburg State University
Email: ssemenow7@yandex.ru
Russian Federation, St. Petersburg; St. Petersburg
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