Theoretical study on the structures and properties of (HF)_nH₂O (n = 1–9) composite clusters

In this paper, the structures and properties of (HF)_nH₂O (n = 1–9) clusters are studied by the combination of genetic algorithm (GA) and density functional theory(GDF) method. The structures are optimized at B3LYP/6–311++G(d,p) level. The refined energies are computed at CCSD(t)/aug-cc-pVDZ level. Infrared spectrum analysis, charge analysis, orbital analysis, and stability analysis are performed on the most stable configurations of each size. Lower-lying structures are obtained for (HF)_nH₂O (n = 5,6) clusters. (HF)₇H₂O cluster has special ability based on stability analysis. NCI analysis is conducted on the global optimal structure of all size clusters, and it is found that there are obvious hydrogen bonds in the clusters. Hydrogen bonding is an important factor in stabilizing (HF)_nH₂O (n = 1–9) composite clusters. The studied clusters can be divided into two categories: non-ionic clusters (HF)_nH₂O (n = 1–5) and ionic clusters (n = 6–9).