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Abstract
We systematically investigated the one- and two-photon absorption (OPA and TPA) spectra of the C n and C n−1Si fullerenes (n = 20, 30, 40, 50, and 60) in gas phase and solution using the sophisticated time-dependent density functional theory based response approach. The experimental geometry and OPA spectrum of C60 were used to justify the selection of level of theory for geometry optimizations and spectral calculations, respectively. These two kinds of spectra are dramatically enhanced or magnified in the solution compared to the gas phase. This enhancement is much larger in TPA than OPA and can be understood by an increase in transition dipole moment. The TPA spectra are more appropriate than the OPA spectra for distinguishing the isomers of the silicon doped fullerenes. A solvent dependence of the OPA and TPA spectra is also discussed.
Published Version
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