Structures of the fullerenes with corresponding point group representations in parentheses: , , , , , , and .
Vertical ionization potentials calculated from DFT, QMC, and GW theories. Error bars in QMC values are indicated between parentheses. All energies in eV.
Orbital assignment and vertical ionization energy for the HOMOs in . Column “C-DFT” shows constrained DFT results. Columns and are non-self-consistent GW calculations, with and without vertex corrections, respectively. Column includes self-consistency and vertex corrections. Experimental data quoted from Ref. 31. Experimental data spanning multiple rows indicate ionization bands that could not be resolved. All energies in eV.
EA, or vertical detachment energy, calculated from DFT, QMC, and GW theories. Error bars in QMC values are indicated between parentheses. All energies in eV.
Excitation energy of the first spin-triplet state. Calculated values under the “” column were obtained using the approximation in the electron self-energy. Column “” indicates results obtained with the self-consistent approximation. Error bars in QMC values are indicated between parentheses. All energies in eV.
First spin-singlet excitation energies in . All energies in eV. We use the same notation of Table IV. Column labeled “H-L” indicates the projection of this excitation onto the HOMO-LUMO subspace (see text). Experimental data from Ref. 43.
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