A MOLECULAR-DYNAMICS STUDY OF TRANSLATION-ROTATION COUPLING IN THE NACN PLASTIC CRYSTAL

The plastic phase of crystalline NaCN has been studied by molecular dy namics simulation. A good agreement with available experimental data h as been obtained. A detailed analysis of the translation-rotation coup ling has been performed in terms of collective and single-particle mot ion. Using site symmetry coordinates of the anion and of the surroundi ng cation cage, we have obtained a picture of the rotational motion of the anions in terms of a cage-aided mechanism. (C) 1997 American Inst itute of Physics.