화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.12, 5156-5163, 2001
Low-temperature dynamics and spectroscopy in exohedral rare-gas C-60 fullerene complexes
The adatom dynamics in exohedral C-60 fullerene complexes of rare-gas atoms are studied with a three degrees of freedom model. The eigenvalue problem of the corresponding quantum Hamiltonian is solved and the electric-dipole spectra for ArC60, NeC60, and HeC60 in the low-temperature range from 5 to 40 K are simulated. The most important spectral features are related to the degree of angular anisotropy in the adatom-C-60 interaction. The ArC60 and NeC60 complexes present very simple spectra which can be assigned in terms of three-mode oscillators; the corresponding motion takes place in the deep hexagon wells (also in the pentagon wells for NeC60) of the interaction potential. On the contrary, the HeC60 complex shows more complicated spectra with important tunneling effects due to the smaller angular anisotropy of the interaction. The onset of almost free internal rotation takes place in this complex at rather low energies, and this gives rise to a low-frequency rotational band in the spectra at temperatures above T similar to 15 K. (C) 2001 American Institute of Physics.