Interactions between C{sub 60} and endohedral alkali atoms
- Naval Research Lab., Washington, DC (United States)
- Emporia State Univ., KS (United States)
- Office of Naval Research, Arlington, VA (United States)
All-electron local-density-functional (LDF) total-energy calculations are used to study the interaction between icosahedral C{sub 60} and endohedral lithium, sodium, and potassium ions and atoms. LDF potential energies as a function of radial displacement from the center along the 5-fold and 3-fold axes of C{sub 60} suggest that the carbon shell-alkali interaction is spherically symmetric to a good approximation. At equilibrium Li{sup +}, Na{sup +}, and K{sup +} are displaced radially outward 1.4, 0.7, and 0.0 {angstrom}, respectively, from the center of the ball in the ground states of both the neutral and positively-charged complexes. Excited intramolecular charge-transfer states of the neutral molecules exist in which the endohedral alkali ion is neutralized. For these electronically excited neutral molecules the equilibrium position of the alkali atom is at or very near the center of the C{sub 60} shell. A minimum in the spacing between totally-symmetric endohedral vibrational energy levels indicates a potential energy maximum at the center of the shell. The height of the potential energy maximum lies between the two corresponding vibrational energies. 61 refs., 7 figs., 5 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 555326
- Journal Information:
- Journal of Physical Chemistry, Vol. 96, Issue 24; Other Information: PBD: 26 Nov 1992
- Country of Publication:
- United States
- Language:
- English
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