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
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 16 , GeAu16 and SnAu16 with M (Ge or Sn) at the center of the cage, named, respectively, as SiAu16 –C1 , SiAu16 –Cs 16 -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.
收稿日期: 2013-03-20
出版日期: 2013-11-21
:
71.20.Be
(Transition metals and alloys)
31.15.xw
(Valence bond calculations)
36.40.Cg
(Electronic and magnetic properties of clusters)
引用本文:
. [J]. 中国物理快报, 2013, 30(7): 77102-077102.
16 (M = Si, Ge, and Sn). Chin. Phys. Lett., 2013, 30(7): 77102-077102.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/30/7/077102
或
https://cpl.iphy.ac.cn/CN/Y2013/V30/I7/77102
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2013, Vol. 30 
