Email this article Molecular structure of hexatomic heteronuclear (AlFe) metal clusters as determined by the DFT quantum-chemical calculation
- Authors: Chachkov D.V.1,2, Mikhailov O.V.1
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Affiliations:
- Kazan National Research Technological University
- Interdepartmental Supercomputer Center, Research Institute of System Researches, Kazan Branch
- Issue: Vol 87, No 4 (2017)
- Pages: 670-678
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/219140
- DOI: https://doi.org/10.1134/S1070363217040028
- ID: 219140
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Abstract
Geometric parameters of molecular structures of hexatomic heteronuclear (AlFe) clusters with various number of aluminum atoms (Al2Fe4 and Al3Fe3) were calculated using the density functional hybrid method in the OPBE/TZVP approximation. It was found that the first of these clusters is able to exist in nine and the second in twenty structural modifications substantially differing from each other in their stability and geometric parameters. The values of bond lengths, planar and dihedral (torsion) angles for some of these modifications are given.
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About the authors
D. V. Chachkov
Kazan National Research Technological University; Interdepartmental Supercomputer Center, Research Institute of System Researches, Kazan Branch
Email: olegmkhlv@gmail.com
Russian Federation, ul. K. Marksa 68, Kazan, Tatarstan, 420015; Kazan, Tatarstan
O. V. Mikhailov
Kazan National Research Technological University
Author for correspondence.
Email: olegmkhlv@gmail.com
Russian Federation, ul. K. Marksa 68, Kazan, Tatarstan, 420015
