A Density Functional Study of the Gold Cages MAu16 (M = Si, Ge, and Sn)

作者：Tang Chun-Mei^*; Zhu Wei-Hua; Zhang Ai-Mei; Zhang Kai-Xiao; Liu Ming-Yi

来源：Chinese Physics Letters, 2013, 30(7): 077102.

DOI：10.1088/0256-307X/30/7/077102

• FULLERENES
• CLUSTERS

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. C-1 and C-s, two isomers of SiAu16, GeAu16 and SnAu16 with M (Ge or Sn) at the center of the cage, named, respectively, as SiAu16-C-1, SiAu16-C-s, 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.

• 出版日期2013-7
• 单位河海大学