Water clusters: Fascinating hydrogen-bonding networks, solvation shell structures, and proton motion

Structure, energetics, and dynamics of protonated water clusters (H2O)nH(+) (n = 1,8) are studied with first-principles Born-Oppenheimer molecular dynamics simulations. Two solvation shell structures, centered at Hf and H3O+, respectively, are found to be nearly equivalent energetically. However, the dynamical and thermodynamical characteristics of these two competing structures are very different. Patterns of hydrogen-bonded networks as well as the mechanisms of proton transfer are revealed via systematic investigations.