Abstract
Molecular dynamics in the fcc-sc phases of fullerite C60 (13C NMR line shape and spin-lattice relaxation time T1) is described in terms of discrete orientational states of molecules. Molecular reorientations in the low temperature orientationally ordered sc phase are assumed to take place about molecular symmetry axes. Transition into the high-temperature disordered fcc phase is modeled by additional molecular reorientations about C4 symmetry axes of the cubic unit cell. At low temperatures, the NMR line shape functions are demonstrated to depend significantly on the model of molecular reorientations in contrast with T1. In the vicinity of the phase transition at 260 K, T1 changes dramatically for all models, unlike the NMR line shape. The model of relatively fast molecular jumps about a single C3 symmetry axis along with slow reorientations about the other axes is found to adequately reproduce the T1 experiment and qualitatively reflects the temperature changes in NMR line shape.
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