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Models of molecular structures of aluminum–iron clusters AlFe3, Al2Fe3, and Al2Fe4 according to quantum-chemical DFT calculations

  • Theoretical Inorganic Chemistry
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Abstract

The geometrical parameters of molecular structures of three types of aluminum–iron clusters containing in total four, five, and six Al and Fe atoms in structural units have been calculated by the OPBE/TZVP density functional theory (DFT) method with the Gaussian09 program package. It has been found that the AlFe3, Al2Fe3, and Al2Fe4 clusters can have four, eight, and nine 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.

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References

  1. A. F. Dresvyannikov, M. E. Kolpakov, and E. V. Pronina, Russ. J. Gen. Chem. 80, 1901 (2010).

    Article  CAS  Google Scholar 

  2. A. F. Dresvyannikov, M. E. Kolpakov, and M. M. Mironov, Inorg. Mater.: Appl. Res. 3, 193 (2012).

    Article  Google Scholar 

  3. A. F. Dresvyannikov and M. E. Kolpakov, Russ. J. Appl. Chem. 87, 172 (2014).

    Article  CAS  Google Scholar 

  4. A. F. Dresvyannikov and M. E. Kolpakov, Russ. J. Appl. Chem. 87, 867 (2014).

    Article  CAS  Google Scholar 

  5. A. Schaefer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).

    Article  CAS  Google Scholar 

  6. A. Schaefer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).

    Article  CAS  Google Scholar 

  7. W.-M. Hoe, A. Cohen, and N. C. Handy, Chem. Phys. Lett. 341, 319 (2001).

    Article  CAS  Google Scholar 

  8. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).

    Article  CAS  Google Scholar 

  9. H. Paulsen, L. Duelund, H. Winkler, et al., Inorg. Chem. 40, 2201 (2001).

    Article  CAS  Google Scholar 

  10. M. Swart, A. R. Groenhof, A. W. Ehlers, and K. Lammertsma, J. Phys. Chem. A 108, 5479 (2004).

    Article  CAS  Google Scholar 

  11. M. Swart, A. W. Ehlers, and K. Lammertsma, Mol. Phys. 102, 2467 (2004).

    Article  CAS  Google Scholar 

  12. M. Swart, Inorg. Chim. Acta 360, 179 (2007).

    Article  CAS  Google Scholar 

  13. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 09, Revision A.01, Gaussian, Inc., Wallingford CT, 2009.

    Google Scholar 

  14. D. V. Chachkov and O. V. Mikhailov, Russ. J. Inorg. Chem. 56, 223 (2011).

    Article  CAS  Google Scholar 

  15. D. V. Chachkov and O. V. Mikhailov, Russ. J. Inorg. Chem. 56, 1935 (2011).

    Article  CAS  Google Scholar 

  16. D. V. Chachkov and O. V. Mikhailov, Russ. J. Inorg. Chem. 57, 205 (2012).

    Article  CAS  Google Scholar 

Download references

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Authors and Affiliations

  1. Kazan National Research Technological University, Kazan, Tatarstan, 420015, Russia

    O. V. Mikhailov & D. V. Chachkov

  2. Joint Supercomputer Center, Kazan Branch, Russian Academy of Sciences, Branch of Federal Scientific Center “Research Institute of System Investigations of the RAS,”, Kazan, Tatarstan, 420111, 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.

Additional information

Original Russian Text © O.V. Mikhailov, D.V. Chachkov, 2017, published in Zhurnal Neorganicheskoi Khimii, 2017, Vol. 62, No. 3, pp. 321–329.

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Mikhailov, O.V., Chachkov, D.V. Models of molecular structures of aluminum–iron clusters AlFe3, Al2Fe3, and Al2Fe4 according to quantum-chemical DFT calculations. Russ. J. Inorg. Chem. 62, 336–343 (2017). https://doi.org/10.1134/S0036023617030135

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  • DOI: https://doi.org/10.1134/S0036023617030135

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