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Molecular structure of hexatomic heteronuclear (AlFe) metal clusters as determined by the DFT quantum-chemical calculation

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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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Authors and Affiliations

  1. Kazan National Research Technological University, ul. K. Marksa 68, Kazan, Tatarstan, 420015, Russia

    D. V. Chachkov & O. V. Mikhailov

  2. Interdepartmental Supercomputer Center, Research Institute of System Researches, Kazan Branch, Russian Academy of Sciences, Kazan, Tatarstan, Russia

    D. V. Chachkov

Authors
  1. D. V. Chachkov
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  2. O. V. Mikhailov
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Correspondence to O. V. Mikhailov.

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Original Russian Text © D.V. Chachkov, O.V. Mikhailov, 2017, published in Zhurnal Obshchei Khimii, 2017, Vol. 87, No. 4, pp. 535–543.

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Chachkov, D.V., Mikhailov, O.V. Molecular structure of hexatomic heteronuclear (AlFe) metal clusters as determined by the DFT quantum-chemical calculation. Russ J Gen Chem 87, 670–678 (2017). https://doi.org/10.1134/S1070363217040028

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