Calculated absorption wavelength of functionalized (6,5) SWNTs using TD-DFT with B3LYP/3-21G.
| Addition positions | SWNT-(C3H6) | SWNT-(C4H8) | SWNT-(C5H10) | SWNT-(C12H10) | SWNT-(CH3)2a |
|---|---|---|---|---|---|
| ortho L−33 | 880 | 885 | 892 | 896 | 889 |
| ortho L87 | 920 | 934 | 936 | 941 | 935 |
| ortho L27 | 1099 | 1120 | 1121 | 1130 | 1119 |
The structure of SWNT in SWNT-(CH3)2 was taken as the same as that in SWNT-(C12H10).