Prediction of the lowest-energy structures of rare-earth metallic clusterswith a Mobius inversion pair potential - art. no. 015201

The Mobius inversion pair potential has been employed, in combination with genetic algorithms, to predict the lowest-energy structures of the rare-ear th metallic clusters La-N, Ce-N, and Pr-N (N = 3-20); Results are given for the symmetries, binding energies, nearest-neighbor distances of these clus ters, and lowest-energy configurations of Ce-N clusters. Also, the calculat ed second finite difference of the total energy shows that for three specie s elements, the 13-atom clusters with I-d symmetry are particularly stable. Some minor peaks are also found at size N = 4, 6, 11, and 15, which indica tes that the corresponding clusters are relatively stable in structure. Pre sent work points out a route to studying clusters.