Lattice Dynamical Simulation of Guest-Host Interaction in N₂ Clathrate Hydrate

We perform the lattice dynamical simulation studies of hydrate host lattice interacting with Xe, Ar, and N₂ atoms/molecules. The calculated results show that the well-defined peaks (2.0meV and 3.8meV) and another peak (6.2meV) are assigned to the vibrations of N₂ molecules in large and small cages, respectively. It is confirmed that the double N₂ molecule occupancies of large cage lead to filling of the mode gap between the small cage and the large cage.