Quantum states of the endohedral fullerene Li@C{sub 60).
We present a theoretical study of the eigenstates of the endohedral fullerene Li{at}C{sub 60} for the case that the C{sub 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 {angstrom} 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.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- SC; Joint Theory Inst.
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 935288
- Report Number(s):
- ANL/CSE/JA-61377
- Journal Information:
- J Phys. Chem. A, Journal Name: J Phys. Chem. A Journal Issue: 24 ; Jun. 19, 2008 Vol. 112; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- ENGLISH
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