Quantum Chemical Calculation of Molecular Structures of Al2Fe2 and Al2FeCo Tetranuclear Metalloclusters
- Авторлар: Mikhailov O.1, Chachkov D.2
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Мекемелер:
- Kazan National Research Technological University
- Kazan Division of the Interagency Supercomputer Center
- Шығарылым: Том 43, № 6 (2017)
- Беттер: 597-604
- Бөлім: Article
- URL: https://journals.rcsi.science/1087-6596/article/view/216304
- DOI: https://doi.org/10.1134/S1087659617060098
- ID: 216304
Дәйексөз келтіру
Аннотация
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.
Негізгі сөздер
Авторлар туралы
O. Mikhailov
Kazan National Research Technological University
Хат алмасуға жауапты Автор.
Email: olegmkhlv@gmail.com
Ресей, Kazan, 420015
D. Chachkov
Kazan Division of the Interagency Supercomputer Center
Email: olegmkhlv@gmail.com
Ресей, Kazan, 420008