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Structures and properties of AunScm (n + m = 6) clusters

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Abstract

The geometries, stabilities, electronic and magnetic properties of Au n Sc m    (n + m = 6) clusters have been systematically investigated using density functional theory. The lowest energy structures of Au n Sc m clusters are mostly 3D structures, and the bonding strength is arranged in the order of Au-Sc  >  Sc-Sc  >  Au-Au. The calculated electronic properties reveal that the reactive activity of Au n Sc m clusters towards small molecules is higher than that of pure gold cluster. Au4Sc2 cluster may be a fairly good catalyst with higher stability and smaller HOMO-LUMO gap. Mulliken population analysis and electron deformation density show that ionic bond and covalent bond exist in the Au n Sc m clusters. The total magnetic moments of Au n Sc m clusters vary with the composition ratio of Sc to Au. At m ≤ 3, the total magnetic moments of Au n Sc m clusters are quenched, which is correlated with the charge transfer and hybridization between Au and Sc.

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Authors and Affiliations

  1. National Laboratory of Solid State Microstructures, and Department of Physics, Nanjing University, Nanjing, 210093, P.R. China

    Gui-Xian Ge, Jian-Guo Wan & Guang-Hou Wang

  2. Key Laboratory of Ecophysics and Department of Physics, College of Science, Shihezi University, Xinjiang, 832003, P.R. China

    Gui-Xian Ge, Hong-Xia Yan & Qun Jing

  3. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian, 116024, P.R. China

    Xiao-Ming Huang

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  1. Gui-Xian Ge
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  2. Hong-Xia Yan
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  4. Xiao-Ming Huang
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Correspondence to Jian-Guo Wan.

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Ge, GX., Yan, HX., Jing, Q. et al. Structures and properties of AunScm (n + m = 6) clusters. Eur. Phys. J. D 67, 116 (2013). https://doi.org/10.1140/epjd/e2013-30544-5

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  • DOI: https://doi.org/10.1140/epjd/e2013-30544-5

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