Email this article Molecular Structures of Tetranuclear (Al, Fe) Metal Clusters
- Authors: Mikhailov O.V.1, Chachkov D.V.1,2
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Affiliations:
- Kazan National Research Technological University
- Kazan Branch of the Interdepartmental Supercomputer Center, Research Institute of System Research
- Issue: Vol 44, No 4 (2018)
- Pages: 339-345
- Section: Article
- URL: https://journals.rcsi.science/1087-6596/article/view/216633
- DOI: https://doi.org/10.1134/S1087659618040107
- ID: 216633
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Abstract
The geometric parameters of the molecular structures of aluminum–iron tetranuclear metal clusters of a stoichiometric composition, AlFe3 and Al3Fe, are calculated using the hybrid method of density functional theory (DFT) in the OPBE/TZVP approximation and Gaussian09 software. It is found that the AlFe3 and Al3Fe metal clusters can exist in ten and seven structural modifications, respectively; these modifications differ from each other in terms of their stability and geometric parameters. The bond lengths, as well as their bond and dihedral (torsion) angles, are listed for each modification.
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About the authors
O. V. Mikhailov
Kazan National Research Technological University
Author for correspondence.
Email: olegmkhlv@yandex.ru
Russian Federation, Kazan, Tatarstan, 420015
D. V. Chachkov
Kazan National Research Technological University; Kazan Branch of the Interdepartmental Supercomputer Center, Research Institute of System Research
Email: olegmkhlv@yandex.ru
Russian Federation, Kazan, Tatarstan, 420015; Kazan, Tatarstan, 420008
