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.