Structural transition from icosahedra to decahedra of large Lennard-Jones clusters

Xueguang Shao; Yuhong Xiang; Wensheng Cai

doi:10.1021/jp051541j

Structural transition from icosahedra to decahedra of large Lennard-Jones clusters

J Phys Chem A. 2005 Jun 16;109(23):5193-7. doi: 10.1021/jp051541j.

Authors

Xueguang Shao¹, Yuhong Xiang, Wensheng Cai

Affiliation

¹ Department of Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, People's Republic of China. xshao@ustc.edu.cn

PMID: 16833875
DOI: 10.1021/jp051541j

Abstract

The lowest icosahedral and decahedral energies of LJ1001-1610 clusters are obtained using a greedy search method (GSM) based on lattice construction. By comparing the lowest energies of icosahedral and decahedral clusters with the same atoms, the structural transition of LJ clusters is studied. Results show that the critical size from icosahedra to decahedra is located at N = 1034. When the cluster size is larger than 1034, the optimal structures are decahedra except the LJ1367-1422 clusters near the magic number, 1402, of icosahedra. However, the energies of icosahedra near the next magic number, 2044, are higher than that of decahedra, which implies that decahedra will be the optimal structure when the cluster size is larger than 1422, even for those clusters near the magic numbers of icosahedra.