Structure of H+(H2O)n clusters near the magic number n=21

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Abstract
A model potential for proton hydrates, in which the system is treated as a collection of rigid water monomers plus a lone proton, is used to investigate H+(H2O)n clusters for n near the magic number of 21. Various configurations which are local minima in the total energy are generated. Both clathrate‐like and amorphous structures are examined. In all cases, the hydroniumlike unit is four coordinated, donating hydrogen bonds to three water molecules and interacting with the fourth through a favorable charge–dipole interaction. Both hydrogen bonding and ion–dipole interactions play a role in determining the stability of a given configuration. These features make the cluster energies sensitive to the input potentials.