Guest dynamics in endohedrally doped fullerenes.
We use molecular dynamics to calculate the vibrational density of states of several endohedral mono-metallofullerenes and compare the results with the experimental values. The vibrational patterns depend weakly on the charge transfer from the metal to the fullerene cage, with the largest variations of approximately 2 cm(-1) observed upon switching off completely the Coulomb interactions, and more strongly on the cage isomer, with variations of up to approximately 13 cm(-1). Analysis of the metal motions inside the cage shows that they can be chaotic. The origin of such chaotic behavior is discussed.
Kemner
Ewout
E
Dipartimento di Chimica G. Ciamician, Università di Bologna, V. F. Selmi 2, 40126 Bologna, Italy.
Zerbetto
Francesco
F