Novel neon-hydrate of cubic ice structure

The stability of ice I cubic (ice Ic) whose voids are occupied by neon particles is investigated using a hybrid type of isobaric grand-canonical Monte Carlo simulation. We show that the resulting neon hydrate is stable under high pressure and temperature where ice Ic alone is unstable, suggesting the existence of a novel neon hydrate of ice Ic. We also show through chemical potential calculation that the neon hydrate of the ice Ic structure is more favorable than the neon hydrate of the ice II structure, whose existence was proven from experiment under high pressure condition.