title: Quantum states of the endohedral fullerene Li@C60.
abstract: We present a theoretical study of the eigenstates of the endohedral fullerene Li@C60 for the case that the C 60 cage is assumed to be stationary. These eigenstates represent the three-dimensional nuclear dynamics of a Li atom confined to the interior of the carbon cage. The potential function employed, based on density functional theory calculations that we performed, has a variety of minima corresponding to complex hindered rotations of the Li atom in a shell about 1.5 A from the cage center. The energies and wave functions of the lowest 1200 states have been calculated, and the characteristic features of selected states and the far-IR spectrum are discussed. An interesting result of the calculations is the finding that the ground-state eigenfunction can become strongly localized when the cage atoms are just slightly perturbed from icosahedral symmetry.
authors.affiliation: Department of Chemistry and James Franck Institute, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Ming
authors.initials: M
authors.lastname: Zhang
authors.forename: Lawrence B
authors.initials: LB
authors.lastname: Harding
authors.forename: Stephen K
authors.initials: SK
authors.lastname: Gray
authors.forename: Stuart A
authors.initials: SA
authors.lastname: Rice