ChemInform Abstract: Molecular Dynamics Simulations and Experimental Studies of the Formation of Endohedral Complexes of Buckminsterfullerene

The formation of endohedral C 60 He + complexes in mass spectrometric experiments in which C 60 + collides with He at kiloelectronvolt energia has been modeled with molecular dynamics simulations. Experimental results have shown that the collision energy at which the greatest abundance of C 60 He + is observed is 5000 eV, while molecular dynamics simulations predict that optimal complex formation should occur in 8000-eV collisions