Singly charged complexes of dodecadedron-shaped C20 with Li were studied by means of the MNDO semiempirical method and optimal structures, energies and harmonic vibrations were obtained for C20, C202-, [C20·Li]+ and [C20·Li]-. Two locations of the Li atom were treated (external and internal) and the external complexes were found to be thermodynamically more stable by at least 600 kJ mol-1. The internal location is, however, kinetically stabilized by a potential barrier of about 1000 kJ mol-1. The interactions with the Li atom do not produce substantial changes in the cage geometry, but they can be well seen in the vibrational patterns.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry