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The interaction between sugar-based surfactant with zigzag single-walled carbon nanotubes: insight from a computational study

A promising new development in therapeutic nanomedicine includes drug and biomolecule delivery system using carbon nanotubes dispersed in surfactant, such as glycolipid. To study the interaction between carbon nanotube and surfactant, here we report on a density functional theory (DFT) calculation at the B3LYP/6-31G level of theory performed for the purpose of predicting the reactivity governing the nucleophilic and electrophilic attacks on the external surface of a single-walled carbon nanotube (SWNTs). The DFT-based local reactivity descriptor, Fukui function, local softness and dual reactivity have been examined to predict the reactivity of different carbon atom sites of the SWNTs understudy. In addition, binding energy, high occupied molecular orbital (HOMO), lowest occupied molecular orbital (LUMO) and energy difference between carbon nanotube and the complex (SWNT-surfactant) are determined. The computational results predicted that glycolipid, as a non-ionic surfactant, could result in a strong interaction on the surface of the SWNT in both gas and aqueous phases.