Molecular dynamics study of solid nitrogen at high pressure

A molecular dynamics study has been carried out of the structure and dynamics of solid nitrogen in its high pressure, room temperature, plastic crystal phase: cubic Pm3n. We employed a system of 512 molecules interacting via atom–atom potentials. As in the real solid our simulated crystal is composed of two types of molecules whose dynamical behaviour is quite distinct. We present calculations of the power spectra associated with translational and rotational motions as well as the phonon response embodied in the dynamical structure factor S(Q, ω).