A dynamic lattice searching method with rotation operation for optimization of large clusters

作者：Wu Xia; Cai Wensheng; Shao Xueguang^*

来源：Chemical Physics, 2009, 363(1-3): 72-77.

DOI：10.1016/j.chemphys.2009.08.001

• Global optimization
• Lennard-Jones clusters
• Rotation operation
• Dynamic lattice searching

Global optimization of large clusters has been a difficult task, though much effort has been paid and many efficient methods have been proposed. During our works, a rotation operation (RO) is designed to realize the structural transformation from decahedra to icosahedra for the optimization of large clusters, by rotating the atoms below the center atom with a definite degree around the fivefold axis. Based on the RO, a development of the previous dynamic lattice searching with constructed core (DLSc), named as DLSc-RO, is presented. With an investigation of the method for the optimization of Lennard-Jones (LJ) clusters, i.e., LJ(500), LJ(561), LJ(600), LJ(665-667), LJ(670), LJ(685), and LJ(923), Morse clusters, silver clusters by Gupta potential, and aluminum clusters by NP-B potential, it was found that both the global minima with icosahedral and decahedral motifs can be obtained, and the method is proved to be efficient and universal.

• 出版日期2009-9-18
• 单位南开大学