Endohedral formation, energy transfer, and dissociation in collisions between Li+ and C60

• Published in: The Journal of chemical physics 1998-12, Vol.109 (22), p.9811-9819
• Main Authors: Bernshtein, V., Oref, I.
• Format: Article
• Language: English
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.477650

Quasiclassical trajectory calculations were performed on Li+ ion collisions with a C60 molecule. The probabilities of endohedral formation and escape from the cage are reported. It is found that endohedral formation depends on the relative translational energy and it is independent of the internal energy. The average energy transferred per collision of a Li+ with a fullerene molecule is reported and its dependence on the relative translational energy is given. The collisional energy transfer probability density function, P(E′,E), is calculated for two translational energies and the results are used to calculate the degree of dissociation of the fullerene molecule following a collision with Li+. Details of the intramolecular vibrational energy redistribution, IVR, are reported. It is found that following an exciting collision, energy relaxes by moving from one moiety to another within the molecule. Initial partial relaxation can be as fast as ∼67 fs but total redistribution of energy takes ∼1.5 ps.