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Quantum-chemical calculation of molecular structures of Al2Mn3 and Al2Zn3 clusters by using DFT method

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Abstract

By using DFT method in the OPBE/TZVP level, key parameters of molecular structures of five-atomic heteronuclear clusters having Al2M3 composition where M = Mn or Zn (bond lengths, bond angles, and torsion (dihedral) angles) have been calculated. It has been found that the first of these clusters exist in 25 modifications different substantially in their total energy whereas the second, in 14 modifications. Also, it has been noted that the molecular structures of Al2Mn3 and Al2Zn3 differ very significantly between each other both in terms of geometric parameters and in external form; in addition, the most stable modifications of these metal clusters differ between them rather considerably in geometric form, too.

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Funding

The present study was carried out with financial support in the framework of draft no. 4.5784.2017/8.9 to the competitive part of the state task of the Russian Federation on the years 2017–2019. All quantum-chemical calculations were performed at the Joint Supercomputer Center, Kazan Branch, Russian Academy of Sciences—Branch of Federal Scientific Center “Research Institute of System Investigations of the RAS.”

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Authors and Affiliations

  1. Kazan National Research Technological University, K. Marx Street 68, 420015, Kazan, Russia, 420015

    O. V. Mikhailov

  2. Joint Supercomputer Center, Kazan Branch, Branch of Federal Scientific Center “Research Institute for System Studies of the RAS”, Russian Academy of Sciences, Lobachevski Street 2/31, Kazan, Russia, 420111

    D. V. Chachkov

  3. Kazan (Volga) Federal University, Kremlin Street 18, Kazan, Russia, 420008

    D. V. Chachkov

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  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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Mikhailov, O.V., Chachkov, D.V. Quantum-chemical calculation of molecular structures of Al2Mn3 and Al2Zn3 clusters by using DFT method. Struct Chem 30, 1289–1299 (2019). https://doi.org/10.1007/s11224-019-1283-9

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  • DOI: https://doi.org/10.1007/s11224-019-1283-9

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