Table 1: Selected electronic transition energies (eV) and the corresponding oscillator strengths (f), main compositions, and CI coefficients of nT-C60 and Por-nT-C60.

CompoundsExcited statesTransition energy (eV)a CIcExcited state propertyd

4T-C60 S11.7127 (724 nm)0.00250.70104 (H→L)ICT
S21.8154 (683 nm)0.00020.70047 (H→L+1)ICT
S192.8127 (441 nm)1.24800.63249 (H→L+3) LE (4T)

Por-4T-C60 S11.6171 (767 nm)0.00010.67616 (H→L)CT
2.6127 (475 nm)0.20220.52142 (H-8→L+1)LE (F)
2.6146 (474 nm)0.97640.59820 (H→L+5) CT

8T-C60 S11.5079 (822 nm)0.00300.69760 (H→L)ICT
S21.6129 (769 nm)0.00030.69703 (H→L+1)ICT
S102.1813 (568 nm)2.92470.68669 (H→L+3)LE (8T)

Por-8T-C60 S11.4949 (829 nm)0.00310.69223 (H→L)CT
S71.9918 (622 nm)0.00920.62072 (H-2→L)ICT
S102.0660 (600 nm)2.24600.58463 (H→L+3) CT

12T-C60 S11.4746 (841 nm)0.00250.68307 (H→L)ICT
S21.5792 (785 nm)0.00010.68245 (H→L+1)ICT
S71.9785 (627 nm)4.28370.68219 (H→L+3)LE (12T)

Por-12T-C60 S11.4899 (832 nm)0.00020.67812 (H→L)CT
S81.9462 (637 nm)3.71540.55718 (H→L+3)CT
S91.9543 (634 nm)0.97970.57073 (H-2→L+1)CT

aThe numbers in parentheses are the transition energy in wavelength. bOscillator strength. cCI coefficients are in absolute values. H stands for HOMO, and L stands for LUMO. dF and nT in parentheses present that the density is localized on the fullerene and thiophenes units, respectively. ICT presents the complete charge transfer state of nT-C60, and CT presents the partly charge transfer state of Por-nT-C60.