We report the first-principles Car-Parrinello molecular dynamics study of the behaviour of a single transition metal Ta atom on fullerene
C60, at different temperatures, and for both neutral and charged clusters. We seek to characterise the motion of the lone Ta metal atom on the
C60 surface, contrasting its behaviour both with that of three Ta atoms, as well as with a single alkali metal atom on the cage surface. Our earlier simulations on
C60Ta3 had revealed that the Ta atoms on the surface of the fullerene are affected by a rather high mobility, and that the motion of these atoms is highly correlated due to Ta-atom-Ta-atom attraction. Earlier, experimental studies of a single metal atom (K, Rb) on the surface of a
C60 molecule had led to the inference that at room temperature the metal atom skates freely over the surface, the first
direct evidence for which was presented by us in earlier first principles molecular dynamical simulations.
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