Prediction of the lowest-energy structures of rare-earth metallic clusters with a Möbius inversion pair potential

Abstract

Listen

Translate article

The M\"obius inversion pair potential has been employed, in combination with genetic algorithms, to predict the lowest-energy structures of the rare-earth metallic clusters ${\mathrm{La}}_{N},$ ${\mathrm{Ce}}_{N},$ and ${\mathrm{Pr}}_{N}$ $(N=3--20).$ Results are given for the symmetries, binding energies, nearest-neighbor distances of these clusters, and lowest-energy configurations of ${\mathrm{Ce}}_{N}$ clusters. Also, the calculated second finite difference of the total energy shows that for three species 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 indicates that the corresponding clusters are relatively stable in structure. Present work points out a route to studying clusters.