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Models of molecular structure of heteronuclear clusters Al2Fe3, Al2Co3, and Al2Ni3 according to the data of quantum-chemical density functional simulation

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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.

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Authors and Affiliations

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

    O. V. Mikhailov & D. V. Chachkov

  2. Kazan Branch, Joint Supercomputer Center, Russian Academy of Sciences, Kazan, Tatarstan, Russia

    O. V. Mikhailov & D. V. Chachkov

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

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Original Russian Text © O.V. Mikhailov, D.V. Chachkov, 2016, published in Zhurnal Obshchei Khimii, 2016, Vol. 86, No. 9, pp. 1419–1428.

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Mikhailov, O.V., Chachkov, D.V. Models of molecular structure of heteronuclear clusters Al2Fe3, Al2Co3, and Al2Ni3 according to the data of quantum-chemical density functional simulation. Russ J Gen Chem 86, 1991–1999 (2016). https://doi.org/10.1134/S1070363216090036

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