Chen Ming-Xing, Yan X H
College of Science, Nanjing University of Aeronautics and Astronautics, Jiangsu 210016, China.
J Chem Phys. 2008 May 7;128(17):174305. doi: 10.1063/1.2916588.
The stability and structures of titanium-doped gold clusters Au(n)Ti (n=2-16) are studied by the relativistic all-electron density-functional calculations. The most stable structures for Au(n)Ti clusters with n=2-7 are found to be planar. A structural transition of Au(n)Ti clusters from two-dimensional to three-dimensional geometry occurs at n=8, while the Au(n)Ti (n=12-16) prefer a gold cage structure with Ti atom locating at the center. Binding energy and second-order energy differences indicate that the Au(14)Ti has a significantly higher stability than its neighbors. A high ionization potential, low electron affinity, and large energy gap being the typical characters of a magic cluster are found for the Au(14)Ti. For cluster-cluster interaction between magic transition-metal-doped gold clusters, calculations were performed for cluster dimers, in which the clusters have an icosahedral or nonicosahedral structure. It is concluded that both electronic shell effect and relative orientation of clusters are responsible for the cluster-cluster interaction.
通过相对论全电子密度泛函计算研究了掺钛金团簇Au(n)Ti(n = 2 - 16)的稳定性和结构。发现n = 2 - 7的Au(n)Ti团簇最稳定的结构是平面的。Au(n)Ti团簇在n = 8时发生从二维到三维几何结构的转变,而Au(n)Ti(n = 12 - 16)更倾向于Ti原子位于中心的金笼结构。结合能和二阶能量差表明Au(14)Ti比其相邻团簇具有显著更高的稳定性。发现Au(14)Ti具有高电离势、低电子亲和能和大的能隙,这些是幻数团簇的典型特征。对于幻数过渡金属掺杂金团簇之间的团簇 - 团簇相互作用,对具有二十面体或非二十面体结构的团簇二聚体进行了计算。得出结论,电子壳层效应和团簇的相对取向都对团簇 - 团簇相互作用有影响。