Models of molecular structure of heteronuclear clusters Al2Fe3, Al2Co3, and Al2Ni3 according to the data of quantum-chemical density functional simulation
- Authors: Mikhailov O.V.1,2, Chachkov D.V.1,2
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Affiliations:
- Kazan National Research Technological University
- Kazan Branch, Joint Supercomputer Center
- Issue: Vol 86, No 9 (2016)
- Pages: 1991-1999
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/216100
- DOI: https://doi.org/10.1134/S1070363216090036
- ID: 216100
Cite item
Abstract
Geometry parameters of molecular structures of pentaatomic heteronuclear Al2M3 clusters (M = Fe, Co, or Ni) have been simulated using hybrid density functional method (DFT) in the OPBE/TZVP approximation as implemented in GAUSSIAN 09 software. Several structure modifications have been revealed, significantly differing in the stability and geometry parameters: eight for the Al2Fe3 cluster, nine for the Al2Co3 cluster, and seven for the Al2Ni3 cluster. Bond lengths, bond angles, and torsion (dihedral) angles for each of these modifications are reported.
Keywords
About the authors
O. V. Mikhailov
Kazan National Research Technological University; Kazan Branch, Joint Supercomputer Center
Author for correspondence.
Email: olegmkhlv@gmail.com
Russian Federation, ul. K. Marksa 68, Kazan, Tatarstan, 420015; Kazan, Tatarstan
D. V. Chachkov
Kazan National Research Technological University; Kazan Branch, Joint Supercomputer Center
Email: olegmkhlv@gmail.com
Russian Federation, ul. K. Marksa 68, Kazan, Tatarstan, 420015; Kazan, Tatarstan