Add time:08/11/2019         Source:sciencedirect.com

Genetic algorithm combined with density functional theory has been used to study (CuF)n (n = 1–12) clusters. The clusters are optimized by TPSSh/Lanl2dz (Cu)/6-31G(d) (F) method. Benchmark calculations have been carried out to find out suitable method and basis sets to calculate energies. The refined energies of the isomers have been computed using B3LYP/Lanl2tz (Cu)/6-311G(d) (F) method based on benchmark calculations. When n = 1–6, the clusters keep single cyclic conformations with Dnh symmetries; when n = 6–12, the clusters are three-dimensional structures. For (CuF)12 cluster, two new low-lying isomers have been discovered, which are catenane and ring-at-ring structures, respectively. According to the vertical and adiabatic ionization energies of the clusters, (CuF)4, (CuF)8 and (CuF)12 are relatively more stable than their neighbors. The noncovalent interactions (NCI) index has been introduced to study the intramolecular interactions of (CuF)4, (CuF)8 and (CuF)12 clusters. The results reveal that the clusters are magic sizes at n = 4, 8, 12. Our calculations can give a clear picture of the size evolution for (CuF)n (n = 1–12) clusters.

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