Growth behavior and properties of (HF)_1-16clusters

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. Asn = 3-10, (HF)(n)clusters present cyclic conformations, whereas the structures are twisted cyclic structures whenn = 13-16. Whenn = 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 asnlinearly. 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 asnin the range of 2-10, and then do not change much as size whenn = 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.