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Geometries, stabilities, electronic and magnetic properties of small aluminum cluster anions doped with cobalt: A density functional theory study

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Abstract

The geometrical structures, relative electronic and magnetic properties of small Al n Co– (1 ≤ n ≤ 9) clusters are systematically investigated within the framework of density functional theory at the BPW91 level. The single Co doping can dramatically affect the ground state geometries of the 1 Al - n+1 clusters. At the same time, the resulting geometries show that the lowest energy Al n Co– clusters prefer to be three dimensional structures. Here, the relative stabilities are investigated in terms of the calculated average binding energies, fragmentation energies, and second-order energy differences. Moreover, the result of the highest occupiedlowest unoccupied molecular orbital energy gaps indicates that Al6Co– clusters have the highest chemical stability for Al n Co– (1 ≤ n ≤ 9) clusters. Furthermore, the natural population analysis reveals that the charges in Al n Co– clusters transfer from the Al frames to the Co atom. Additionally, the analyses of the local and total magnetic moments of the Al n Co– clusters show that the magnetic effect mainly comes from the Co atom.

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Authors and Affiliations

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen, P. R. China

    L. Zhang, C.-Y. Zhang, X.-H. Song, B.-Q. Wang & J. Zhang

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  1. L. Zhang
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  2. C.-Y. Zhang
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  3. X.-H. Song
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  5. J. Zhang
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Correspondence to C.-Y. Zhang.

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Original Russian Text © 2016 L. Zhang, C.-Y. Zhang, X.-H. Song, B.-Q. Wang, J. Zhang.

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Zhang, L., Zhang, CY., Song, XH. et al. Geometries, stabilities, electronic and magnetic properties of small aluminum cluster anions doped with cobalt: A density functional theory study. J Struct Chem 57, 33–46 (2016). https://doi.org/10.1134/S0022476616010054

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