Email this article DFT Quantum Chemical Calculation of the Molecular Structures of the Metal Clusters Al2Cu3 and Al2Ag3
- Authors: Chachkov D.V.1,2, Mikhailov O.V.1,2
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Affiliations:
- 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
- Issue: Vol 64, No 1 (2019)
- Pages: 79-87
- Section: Theoretical Inorganic Chemistry
- URL: https://journal-vniispk.ru/0036-0236/article/view/169209
- DOI: https://doi.org/10.1134/S0036023619010030
- ID: 169209
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Abstract
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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About the authors
D. V. 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
Russian Federation, Kazan, 420015; Kazan, 420111
O. V. 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
Author for correspondence.
Email: ovm@kstu.ru
Russian Federation, Kazan, 420015; Kazan, 420111
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