The interaction comparison between n-octly-β-D-glucopyranoside with (7,0) zigzag and (5,5) armchair single-walled carbon nanotubes

Carbon nanotubes (CNTs) have attracted the attention of many researchers due to their unique mechanical, structural, and electrical properties, and their apparent usefulness in nanotechnology, biotechnology, drug delivery. Single-walled nanotubes (SWNTs) could be dispersed by surfactants, such as glycopyranoside, which is a family of non-ionic surfactants. The density functional theory method at the B3LYP/6-31G level of theory was utilized to study the adsorption behavior head and tail configuration of n-octly-β-D-glucopyranoside (C8O-β-Glc) with low and high concentration on the external surfaces of (7, 0) zigzag and (5, 5) armchair single-walled carbon nanotubes (SWNTs). The computational result shows that the adsorption binding energies increase as the concentration of surfactant on external surface single-walled carbon nanotubes increases in both zigzag and armchair –surfactant complex. The adsorption binding energies of (5,5) armchair-surfactant complex was significantly weaker than (7,0) zigzag-surfactant complex for both in gas and solution phases. The zigzag SWNTs could be better dispersed than armchair SWNTs by C8O-β-Glcsurfactants. The finding results confirm that a non-ionic surfactant is able to stabilize and disperse both of zigzag and armchair carbon nanotubes like other surfactants and polymers. Therefore, this result would be facilitating the development in drug delivery systems using glycolipids as non-ionic surfactants.

کلیدواژه ها:

n-octly-β-D-glucopyranoside ، Zigzag ، Armchair ، Single–walled carbon nanotubes ، Density Functional Theory