Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (15): 1771-1775.     Next Articles

Original Articles

5d过渡金属原子中心镶嵌Ag团簇M@Ag12(M=Hf~Hg) Ih和Oh构型的密度泛函理论研究

龙 娟 仇毅翔 王曙光*


  1. 上海交通大学化学化工学院 上海 200240

  • 投稿日期:2008-01-17 修回日期:2008-02-27 发布日期:2008-08-14
  • 通讯作者: 王曙光

A DFT Study of 5d Transition Metal Impurities Encapsulated in the Icosahedral and Cuboctahedral Ag12 Cages

LONG, Juan QIU, Yi-Xiang WANG, Shu-Guang*


  1. School of Chemistry and Chemical Technology, Shanghai Jiao Tong University, Shanghai 200240

  • Received:2008-01-17 Revised:2008-02-27 Published:2008-08-14
  • Contact: WANG, Shu-Guang

The geometrical and electronic structures of 5d transition metal (TM) impurities encapsulated in the icosahedral and cuboctahedral Ag12 cages have been investigated systematically by a relativistic density functional theory method. Calculated results show that the M—Ag bond lengths depend on two factors: the sum of atomic radii and the cluster’s electronic structure. The binding energy of M@Ag12 varies with the embedding energy of M into Ag12 cage and with the distortion energy of the originally empty Ag12 cage upon embedding the M atom. The clusters with bonding HOMO are more stable than those with anti-bonding HOMO. It was found that the icosahedral clusters were not always more stable than their cuboctahedral isomers, while the cuboctahedral clusters of Hf@Ag12, Ir@Ag12, Au@Ag12 and Hg@Ag12 were more stable than their icosahedral isomers.

Key words: density functional theory, M@Ag12 cluster, Ih, Oh