Quantum states of the endohedral fullerene Li@C60.
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.
Zhang
Ming
M
Department of Chemistry and James Franck Institute, University of Chicago, Chicago, Illinois 60637, USA.
Harding
Lawrence B
LB
Gray
Stephen K
SK
Rice
Stuart A
SA