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Ab initio study of MKr 2+n (M = Cu, Ag, and Au, n = 1-6) clusters

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Abstract

Quantum chemical calculations of the structures and stabilities of the title series at the CCSD(T) theoretical level are performed. Laplacian, electron density deformation, electron localization function and reduced density gradient analysis are investigated to explore the nature of the interaction. The results show that a covalent contribution occurs in the Kr-M2+ bonding.

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Acknowledgments

Financial supports from the National Science Foundation of China (No. 10947141 and 10804027), National Science Foundation of Henan Province Education Department (No. 2010B140003) 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, People’s Republic of China

    Xinying Li

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  1. Xinying Li
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Correspondence to Xinying Li.

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Li, X. Ab initio study of MKr 2+n (M = Cu, Ag, and Au, n = 1-6) clusters. J Mol Model 18, 1003–1008 (2012). https://doi.org/10.1007/s00894-011-1138-9

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  • DOI: https://doi.org/10.1007/s00894-011-1138-9

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