| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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A Density Functional Study of the Gold Cages MAu16 (M = Si, Ge, and Sn) |
| TANG Chun-Mei**, ZHU Wei-Hua, ZHANG Ai-Mei, ZHANG Kai-Xiao, LIU Ming-Yi |
College of Science, Hohai University, Nanjing 210098
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| Cite this article: |
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TANG Chun-Mei, ZHU Wei-Hua, ZHANG Ai-Mei et al 2013 Chin. Phys. Lett. 30 077102 |
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Abstract Relativistic density functional calculations are performed to explore the promise of MAu16(M=Si, Ge, and Sn) clusters as magic clusters and building blocks in developing cluster-assembled materials. C1 and Cs, two isomers of SiAu16, GeAu16 and SnAu16 with M (Ge or Sn) at the center of the cage, named, respectively, as SiAu16–C1, SiAu16–Cs, GeAu16-center, and SnAu16-center, are calculated to be the most stable. The Au–M bond should have both ionic and covalent characteristics. Their static linear polarizabilities and first-order hyperpolarizabilities are found to be sensitive to the delocalization of the valence electrons of the M atom, as well as their structures and shapes.
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Received: 20 March 2013
Published: 21 November 2013
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| PACS: |
71.20.Be
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(Transition metals and alloys)
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31.15.xw
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(Valence bond calculations)
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36.40.Cg
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(Electronic and magnetic properties of clusters)
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