Quasi-classical trajectory calculations were used to study the dynamics of endohedral Li+ ion migration along the inner wall of the C60 cage. The migration involves ion hopping (isomerization) from ring to ring via minimum-energy paths. The thermal rate coefficients for five- to six-member ring isomerization, k5, and for six- to five- and six- to six-member ring isomerization, k6, were given by the expressions k5(/s) = 4.0 x 1014exp[-7.8(kcal)/RT] and k6(/s) = 5.6 x 1014exp[-10.00(kcal)/RT]. The present work established that the ion was not static, but moved around along the walls of the molecular cage.

Surface Migrations of Endohedral Li+ on the Inner Wall of C60. Bernshtein, V., Oref, I.: Physical Review A, 2000, 62[3], 1-6