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DFT calculation of molecular structures of Al2Fe3 and Al2Cu3 heterobinuclear clusters

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By using DFT method in the OPBE/TZVP level, key parameters of molecular structures of five-atomic heteronuclear clusters having Al2M3 composition where M = Fe or Cu (bond lengths, bond angles, and torsion (dihedral) angles) have been calculated. Each of these clusters was found to exist in eight modifications different substantially in their total energy. It has been noted that, in general, the molecular structures of Al2Fe3 and Al2Cu3 differ very significantly between each other both in terms of geometric parameters and in external form; nevertheless, the most stable modifications of these metal clusters are externally similar and differ only in the number of M–M bonds.

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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 2017–2019 years. 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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Correspondence to O. V. Mikhailov.

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Mikhailov, O.V., Chachkov, D.V. DFT calculation of molecular structures of Al2Fe3 and Al2Cu3 heterobinuclear clusters. Struct Chem 29, 1543–1549 (2018).

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  • DFT method