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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