Experiment versus Time Dependent Density Functional Theory Prediction of Fullerene Electronic Absorption

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Abstract

Time dependent density functional theory (TDDFT) was applied to a description of optically allowed electronic transitions for C60 (Ih), C70 (D5h), C76 (D2), C78 (C2v), C78 (C2v‘), C78 (D3), C78 (D3h), C78 (D3h‘), and C80 (D2). We present a detailed comparison of experiment (solution spectra in toluene and n-hexane) and theory (vibrationless/gas phase) for all fullerenesexcept C78 (D3h, D3h‘) which have not yet been isolated. The level of agreement is good enough to allow assignment of dominant spectral features.

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