Molecular Structures of Tetranuclear (Al, Fe) Metal Clusters
- Авторы: Mikhailov O.1, Chachkov D.1,2
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Учреждения:
- Kazan National Research Technological University
- Kazan Branch of the Interdepartmental Supercomputer Center, Research Institute of System Research
- Выпуск: Том 44, № 4 (2018)
- Страницы: 339-345
- Раздел: Article
- URL: https://journals.rcsi.science/1087-6596/article/view/216633
- DOI: https://doi.org/10.1134/S1087659618040107
- ID: 216633
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Аннотация
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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Об авторах
O. Mikhailov
Kazan National Research Technological University
Автор, ответственный за переписку.
Email: olegmkhlv@yandex.ru
Россия, Kazan, Tatarstan, 420015
D. Chachkov
Kazan National Research Technological University; Kazan Branch of the Interdepartmental Supercomputer Center, Research Institute of System Research
Email: olegmkhlv@yandex.ru
Россия, Kazan, Tatarstan, 420015; Kazan, Tatarstan, 420008