Prediction of the lowest-energy structures of actinide-series metal clusters using Möbius inversion pair potentials

The lowest-energy structures of the actinide-series metal clusters AcN, ThN, PaN, UN, NpN, PuN, and AmN (N = 3-20) are predicted using the pair potentials obtained by the Möbius inversion formula. The point groups, cohesive energies, and nearest-neighbor distances of the lowest-energy structures are calculated and the lowest-energy configurations of ThN clusters are displayed. The results of the second finite difference of the total energy indicate that the 13-atom clusters with Ih symmetry are particularly stable and the structures of the clusters with 4, 6, 8, 10 and 15 atoms are relatively stable. The bond lengths and energies decrease with cluster size and tend to reach bulk values.