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Structural transitions in mixed ternary noble gas clusters

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Abstract

The properties of noble gas systems can be greatly extended by heterogeneous mixtures of elements. The geometrical structures and energies of mixed Ar–Kr–Xe clusters were investigated using ternary Lennard-Jones (TLJ) potential. For the Ar19Kr n Xe19, Ar19Kr19Xe n , and Ar n Kr19Xe19 (n = 0–17) clusters investigated, the results show that only two minimum energy configurations exist, i.e., polytetrahedron and six-fold pancake. The inner core of all these clusters is composed mainly of Ar atoms, and Kr and Xe atoms are distributed on the surface with well mixed pattern for polytetrahedral and segregate pattern for six-fold pancake configurations. The relative stability property of Ar–Kr–Xe clusters with a certain composition is discussed. Moreover, the role of heterogeneity on the strain was investigated, and reduced strain energies in Ar–Kr–Xe clusters were studied to find possible ways of reducing strain. The results showed that the strain energies were affected mainly by Ar–Ar, Ar–Kr, and Xe–Xe bonds.

Investigation of the structures of Ar19Kr n Xe19, Ar19Kr19Xe n , and Ar n Kr19Xe19 (n = 0–17) clusters reveal the existence of only exist two minimum energy configurations, i.e., polytetrahedron and six-fold pancake. Furthermore, reduced strain energies in Ar–Kr–Xe clusters were studied for the possible ways of reducing strain.

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Acknowledgments

This study was supported by National Natural Science Foundation of China (NNSFC) (Nos. 21203002 and 21171008) and Anhui Provincial Natural Science Foundation (No. 1308085QB29). The authors thank X.G. Shao for a Grant from the Adaptive Immune Optimization Algorithm (AIOA) program from Nankai University.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Anqing Normal University, Anqing, 246011, People’s Republic of China

    Xia Wu, Yin-Chun Gao & Gen-Hua Wu

  2. College of Chemical Engineering, Hebei United University, Tangshan, 063009, People’s Republic of China

    Yan Sun

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  1. Xia Wu
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  4. Gen-Hua Wu
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Correspondence to Xia Wu.

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Wu, X., Sun, Y., Gao, YC. et al. Structural transitions in mixed ternary noble gas clusters. J Mol Model 19, 3119–3125 (2013). https://doi.org/10.1007/s00894-013-1847-3

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  • DOI: https://doi.org/10.1007/s00894-013-1847-3

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