The electronic structure of D3-Sc3N@C68 is studied experimentally by means of UV-Vis-NIR absorption and resonance Raman spectroscopies and theoretically using time-dependent density functional theory (TD-DFT). The assignment of the main features observed in the absorption spectra of Sc3N@C68 and Sc3N@C68+ is proposed. The resonance Raman spectrum excited with a 676 nm laser line is interpreted based on the TD-DFT calculations of the vibronic structure of the S0→1-1E excitation. Replacement of Sc by Lu was found to weakly affect majority of the absorption bands except for a band assigned to the S0→2-1E excitation, which exhibited a pronounced downshift in LuxSc3-xN@C68. TD-DFT calculations revealed that in Sc3N@C68 this excitation includes significant degree of the cage-to-Sc electron transfer, which is suppressed by the replacement of Sc by Lu.
Computational Methods in Science and Engineering: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008)
- Pub Date:
- August 2009
- Fullerenes and related materials;
- Time-dependent density functional theory;
- Raman and Rayleigh spectra