Properties of the TDAE molecule within density-functional theory.

Pederson M. R., Laouini N.

Usn Res Lab Washington Dc 20375
Max Planck Inst Festkorperforsch D-7000 Stuttgart 80 Germany

Density-functional-based methodologies have been used to calculate the geometric, electronic, and vibrational properties of the TDAE molecule. The molecule has a low first-ionization energy but, in contrast to alkali atoms, releases the electron without appreciably changing the effective molecular size. In addition to ionization energies and geometries we present the vibrational spectrum of the molecule and determine the infrared (IR) and Raman intensities as well. A discussion of some of the energetics that impact the ionicity and subsequent magnetism of TDAE-C-60 is presented. Further, we identify one Raman active mode, at 1682 cm(-1), which is particularly interesting since it may be used to probe the TDAE charge state experimentally.

Journal of Cluster Science, 10 557-571, 1999.

Max-Planck Institut für Festkörperforschung;
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