Отправить статью по E-mail DFT Quantum Chemical Calculation of the Molecular Structures of the Metal Clusters Al2Cu3 and Al2Ag3
- Авторы: Chachkov D.V.1,2, Mikhailov O.V.1,2
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Учреждения:
- Kazan National Research Technological University
- Kazan Branch of the Joint Supercomputer Center, Russian Academy of Sciences—a Branch of the Research Institute for System Studies
- Выпуск: Том 64, № 1 (2019)
- Страницы: 79-87
- Раздел: Theoretical Inorganic Chemistry
- URL: https://journals.rcsi.science/0036-0236/article/view/169209
- DOI: https://doi.org/10.1134/S0036023619010030
- ID: 169209
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Аннотация
The hybrid density functional theory (DFT) method in the OPBE/TZVP approximation and the Gaussian 09 program were used to calculate the geometric parameters of the molecular structures of aluminum copper and aluminum silver metal clusters with the stoichiometric compositions Al2Cu3 and Al2Ag3. It was found that each of the clusters can exist as eight structural forms, which considerably differ in the stability and geometrical parameters. The bond lengths and bond and torsion (dihedral) angles were determined for each form.
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D. Chachkov
Kazan National Research Technological University; Kazan Branch of the Joint Supercomputer Center, Russian Academy of Sciences—a Branch of the Research Institute for System Studies
Email: ovm@kstu.ru
Россия, Kazan, 420015; Kazan, 420111
O. Mikhailov
Kazan National Research Technological University; Kazan Branch of the Joint Supercomputer Center, Russian Academy of Sciences—a Branch of the Research Institute for System Studies
Автор, ответственный за переписку.
Email: ovm@kstu.ru
Россия, Kazan, 420015; Kazan, 420111
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