Structural and dynamical characteristics of mesoscopic H+[H2O](n$)clusters

GALVAGNO, M; LARIA, D; RODRIGUEZ, J

JOURNAL OF MOLECULAR LIQUIDS

Elsevier

Lugar: Amsterdam; Año: 2007 vol. 136 p. 317 - 322

0167-7322

Structural and dynamical characteristics pertaining to the solvation ofan excess proton in liquid-like nanoclusters of the type [H2O](n) areinvestigated using Molecular Dynamics experiments. Three different aggregatesizes were analyzed: $n=10,$ 21 and 125. The simulation experiments wereperformed using a multistate empirical valence bond Hamiltonian model.While in the smallest aggregates the proton occupies a central position,the stable solvation environments for $n=21$ and 125 are located at the clusterboundaries. In all cases, the structure of the closest solvation shell of the excesscharge remains practically unchanged and coincides with that observed in bulk water.Compared to results obtained in bulk, the computed rates for proton transfer inclusters are between one and two orders of magnitude slower, and tend to increasefor larger cluster sizes.