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Structure, Electronic Properties and Interaction of MRn +n (n = 1–3, M = Cu, Ag and Au) Clusters: Ab Initio Calculations

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Abstract

The structures and stabilities of MRn +n (n = 1–3, M = Cu, Ag and Au) series at the CCSD(T) theoretical level are performed. The n = 2 systems are more stable than its neighbours. The role of the interaction is investigated using the natural bond orbital analysis, Laplacian, electron localization function and reduced density gradient analysis. The results show the intermediate character in the M–Rn interaction.

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Acknowledgments

Supports from the Projects for Youth Key Teacher by Henan Province (No. 2011GGJS-029) are gratefully acknowledged.

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Authors and Affiliations

  1. Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, China

    Li Xinying & Cao Xue

  2. College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou, 450011, China

    Wang Yusheng

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  1. Li Xinying
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  2. Cao Xue
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  3. Wang Yusheng
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Correspondence to Li Xinying.

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Xinying, L., Xue, C. & Yusheng, W. Structure, Electronic Properties and Interaction of MRn +n (n = 1–3, M = Cu, Ag and Au) Clusters: Ab Initio Calculations. J Clust Sci 23, 995–1002 (2012). https://doi.org/10.1007/s10876-012-0485-8

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  • DOI: https://doi.org/10.1007/s10876-012-0485-8

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