Fig. 5: Optimised structures, transition energies, and relative energies of SWNT adducts. | Communications Chemistry

Fig. 5: Optimised structures, transition energies, and relative energies of SWNT adducts.

From: Selective emergence of photoluminescence at telecommunication wavelengths from cyclic perfluoroalkylated carbon nanotubes

Fig. 5

Optimised partial structures of a (6,5) SWNT>(CF2)4 and b CF3(CF2)3-(6,5) SWNT-H. c Six binding configurations of (6,5) SWNTs. The binding sites relative to the carbon atoms highlighted in the grey circle are presented as 1,2-L++ (), 1,2-L+ (), 1,2-L- (), 1,4-L++ (), 1,4-L+ (), and 1,4-L- (). d, e Calculated transition energies (eV) and relative energies (kcal/mol) of the model molecules of (6,5) SWNT>(CF2)4, (6,5) SWNT>(CH2)4, CF3(CF2)3-(6,5) SWNT-H, CF3(CF2)2CH2-(6,5) SWNT-H, CF3CF2(CH2)2-(6,5) SWNT-H, and CH3(CH2)3-(6,5) SWNT-H.

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