Structural Distribution of Lennard-Jones Clusters Containing 562 to 1000 Atoms.

On the basis of the icosahedral and decahedral lattices, the lowest energies of the Lennard-Jones (LJ) clusters containing 562-1000 atoms with the two motifs are obtained by using a greedy search method (GSM). Energy comparison between the decahedra and icosahedra shows that icosahedral structures are predominant. However, most of the icosahedral structures with the central vacancy are more stable than that without the central vacancy. On the other hand, in the range of 562-1000 atoms, there are 41 LJ clusters with the decahedral motif. The number of decahedra increases remarkably compared with the smaller LJ clusters. Consequently, the magic numbers and growth characters of decahedral clusters are also studied, and the results show that the magic numbers of intermediate decahedral clusters occur at 654, 755, 807, 843, 879, 915, and 935.