Open Access
Table A.1
Ranges in asphericity β and % sp2 covered by the four isomer families and number # of family members for which the TD-DFTB spectra were calculated.
| C60 | Cages | Flakes |
|---|---|---|
| # | 10 439 | 12 525 |
| β | 0.153 ± 0.029 | 0.507 ± 0.035 |
| % sp2 | 94.6 ± 2.6 | 58.8 ± 3.3 |
| Pretzels | Branched | |
| # | 5771 | 12 189 |
| β | 0.213 ± 0.028 | 0.560 ± 0.079 |
| % sp2 | 44.2 ± 7.0 | 22.7 ± 6.1 |
| C42 | Cages | Flakes |
| # | 6092 | 11 586 |
| β | 0.163 ± 0.028 | 0.512 ± 0.036 |
| % sp2 | 90.4 ± 2.5 | 56.2 ± 2.8 |
| Pretzels | Branched | |
| # | 4504 | 12 568 |
| β | 0.212 ± 0.028 | 0.576 ± 0.082 |
| % sp2 | 44.4 ± 7.9 | 21.8 ± 5.6 |
| C24 | Cages | Flakes |
| # | 11* | 714* |
| β | <0.4 | 0.3< <0.8 |
| % sp2 | 75< | 45< <75 |
| Pretzels | Branched | |
| # | 6288* | 16 791 |
| β | <0.35 | 0.565 ± 0.084 |
| % sp2 | <75 | 23.1 ± 3.8 |
Notes. For C24, the full sets of isomers determined by Dubosq et al. (2019) for cage, flake, and pretzel populations were used, and are flagged with an asterisk.
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