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采用相对论密度泛函理论方法对Ih和Oh构型M@Ag12(M=Hf～Hg)的几何和电子结构进行了系统的研究.研究表明,原子半径之和与团簇的电子结构共同决定了M—Ag键长的大小.M@Ag12的成键能来自中心原子的嵌入能和Ag12笼子的形变能.最高占据轨道为成键轨道的团簇比反键轨道的团簇的稳定性强.我们发现在此系列中,Ih构型不一定总比Oh构型稳定.Hf@Ag12,Ir@Ag12,Au@Ag12和Hg@Ag12的Oh构型比Ih构型稳定.
The geometrical and electronic structures of M @ Ag12 (M = Hf ~ Hg) of Ih and Oh are studied systematically by using the theory of relativistic density functional theory. The results show that the sum of the atomic radii and the electronic structure of the cluster jointly determine The bond length of M @ Ag12 can be derived from the insertion energy of the central atom and the deformability of the Ag12 cage.The clusters with the highest occupied orbital orbital bond are more stable than the antibonding orbital clusters. We find that the Ih configuration is not always more stable than the Oh configuration in this series. The Oh configuration of Hf @ Ag12, Ir @ Ag12, Au @ Ag12 and Hg @ Ag12 is more stable than the Ih configuration.