Growth behavior and properties of (HF)1–16 clusters

Abstract

HF cluster is a typical hydrogen bond system. (HF)1–16 clusters have been studied by MP2/aug-cc-pvdz//B3LYP/6-311++G(d,p) method. The global minimum structures of them have been obtained. (HF)2 cluster is a chain structure. As n = 3–10, (HF)n clusters present cyclic conformations, whereas the structures are twisted cyclic structures when n = 13–16. When n = 11 and 12, the structures are 7 + 4 complex and dual-ring structures, respectively. Radial distribution functions of the cyclic conformation (HF)n (n = 3–16) clusters reveal that radiuses of the rings change as n linearly. The structural parameters of the clusters have been analyzed. Hydrogen bond energies of (HF)n (n = 2–16) are calculated, which manifests that they increase first as n in the range of 2–10, and then do not change much as size when n = 11–16. The maximum value of hydrogen energy is − 0.049 a.u., existing in (HF)10 cluster. Stability analysis reveals that (HF)4 and (HF)12 are magic number clusters.