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. 2019 May 8;9(25):13998–14003. doi: 10.1039/c9ra02183c

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
a

The structure of SWNT in SWNT-(CH3)2 was taken as the same as that in SWNT-(C12H10).