Yang Xiaoli, Cai Wensheng, Shao Xueguang
State Key Laboratory of Functional Polymer Materials for Adsorption and Separation, Research Center for Analytical Sciences, Department of Chemistry, Nankai University, Tianjin, 300071, People's Republic of China.
J Phys Chem A. 2007 Jun 14;111(23):5048-56. doi: 10.1021/jp0711895. Epub 2007 May 22.
The structures of silver clusters from Ag(121) to Ag(160) were optimized with a modified dynamic lattice searching (DLS) method, named as DLS with constructed core (DLSc). The interaction among silver atoms is modeled by the Gupta potential. Structural characteristic of silver clusters with the growth of cluster size is investigated with the newly optimized structures and our previous results from Ag(13) to Ag(120). A set of amorphous structures was obtained in the size range of 13-48, together with several ordered structures. The putative stable motif is an icosahedron from Ag(49) to Ag(61) and then changes to a decahedron in the size range of 62-160. Some of the results are consistent with experiments. Furthermore, it was also found that, for clusters with decahedral motif, the stable structure is a result of the competition among the different Marks decahedral motifs. On the other hand, different from the Lennard-Jones cluster, there are some silver clusters with the face-centered cubic (fcc) motif in the size range of 13-160. But the fcc motif can only be obtained for some specific sizes.
采用一种改进的动态晶格搜索（DLS）方法，即带构建核心的DLS（DLSc），对从Ag(121)到Ag(160)的银团簇结构进行了优化。银原子之间的相互作用采用古普塔势进行建模。利用新优化的结构以及我们之前从Ag(13)到Ag(120)的结果，研究了银团簇结构随团簇尺寸增长的特征。在13 - 48的尺寸范围内获得了一组非晶结构，以及几种有序结构。推测的稳定基序在Ag(49)到Ag(61)时为二十面体，然后在62 - 160的尺寸范围内变为十面体。部分结果与实验一致。此外，还发现，对于具有十面体基序的团簇，稳定结构是不同马克斯十面体基序之间竞争的结果。另一方面，与 Lennard-Jones 团簇不同，在13 - 160的尺寸范围内存在一些具有面心立方（fcc）基序的银团簇。但fcc基序仅在某些特定尺寸下才能获得。
