Structural variation of silver clusters from Ag13 to Ag160.
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.
Yang
Xiaoli
X
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.
Cai
Wensheng
W
Shao
Xueguang
X