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Structures, stabilities, and electronic properties of Al n Au (n = 1–15) clusters: A density functional study

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Abstract

We present density functional calculations of Al n Au clusters for n = 1–15. The growth pattern for Al n Au (n = 1–7, 12, 14, 15) clusters is the Au atom occupying a peripheral position of Al n clusters, and the growth pattern for Al n Au (n = 8, 10 and 13) clusters is Au-substituted Al n+1 clusters. It is found that the Au atom replaces the surface atom of an Al n+1 cluster and occupies a peripheral position. In addition, the ground state structures of Al n Au clusters are more stable than pure Aln clusters. It is found that the Al13Au cluster exhibits high stability.

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Authors and Affiliations

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

    S. Y. Li, L. Guo, R. J. Zhang & X. Zhang

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  1. S. Y. Li
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  2. L. Guo
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  3. R. J. Zhang
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  4. X. Zhang
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Correspondence to L. Guo.

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Original Russian Text © 2014 S. Y. Li, L. Guo, R. J. Zhang, X. Zhang.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 55, No. 4, pp. 648–655, July–August, 2014.

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Li, S.Y., Guo, L., Zhang, R.J. et al. Structures, stabilities, and electronic properties of Al n Au (n = 1–15) clusters: A density functional study. J Struct Chem 55, 612–620 (2014). https://doi.org/10.1134/S0022476614040040

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  • DOI: https://doi.org/10.1134/S0022476614040040

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