Email this article Quantum Chemical Calculation of Molecular Structures of Al2Fe2 and Al2FeCo Tetranuclear Metalloclusters
- Authors: Mikhailov O.V.1, Chachkov D.V.2
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Affiliations:
- Kazan National Research Technological University
- Kazan Division of the Interagency Supercomputer Center
- Issue: Vol 43, No 6 (2017)
- Pages: 597-604
- Section: Article
- URL: https://journals.rcsi.science/1087-6596/article/view/216304
- DOI: https://doi.org/10.1134/S1087659617060098
- ID: 216304
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Abstract
Using the hybrid density functional method (DFT) of the OPBE/TZVP approximation in the Gaussian09 program package, the geometrical parameters of the molecular structures of the tetranuclear aluminum–iron and aluminum–iron–cobalt metalloclusters of the Al2Fe2 and Al2FeCo stoichiometric compositions are calculated. It is established that the first cluster can exist in 12 structural modifications and the second cluster in 3 modifications. The values of the bond lengths, and the valence and dihedral (torsion) angles for each of these modifications, are given.
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About the authors
O. V. Mikhailov
Kazan National Research Technological University
Author for correspondence.
Email: olegmkhlv@gmail.com
Russian Federation, Kazan, 420015
D. V. Chachkov
Kazan Division of the Interagency Supercomputer Center
Email: olegmkhlv@gmail.com
Russian Federation, Kazan, 420008
