Email this article Models of Molecular Structures of Al2Cr3 and Al2Mo3 Metal Clusters according to Density Functional Theory Calculations
- Authors: Mikhailov O.V.1,2, Chachkov D.V.1,2
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Affiliations:
- Kazan National Research Technological University
- Joint Supercomputer Center, Kazan Branch, Russian Academy of Sciences
- Issue: Vol 63, No 6 (2018)
- Pages: 786-799
- Section: Theoretical Inorganic Chemistry
- URL: https://bakhtiniada.ru/0036-0236/article/view/168768
- DOI: https://doi.org/10.1134/S0036023618060177
- ID: 168768
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Abstract
The geometrical parameters of the molecular structures of aluminum–chromium and aluminum–molybdenum clusters Al2Cr3 and Al2Mo3 have been calculated by the OPBE/TZVP density functional theory (DFT) method with the Gaussian09 programL package. It has been found that each of these metal clusters can exist in twenty structural modifications, which significantly differ in stability and geometric parameters. Bond lengths and bond and torsion (dihedral) angles are reported for each of these modifications.
About the authors
O. V. Mikhailov
Kazan National Research Technological University; Joint Supercomputer Center, Kazan Branch, Russian Academy of Sciences
Author for correspondence.
Email: ovm@kstu.ru
Russian Federation, Kazan, Tatarstan, 420015; Kazan, Tatarstan, 420111
D. V. Chachkov
Kazan National Research Technological University; Joint Supercomputer Center, Kazan Branch, Russian Academy of Sciences
Email: ovm@kstu.ru
Russian Federation, Kazan, Tatarstan, 420015; Kazan, Tatarstan, 420111
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