Investigation of armchair carbon nanotube as drug delivery system

Nowadays, the use of nanotube is widely spread in the field of drug delivery. In this paper, bind betweensingle walled carbon nanotube (6, 6) with 5-Fluorouracil is investigated. Density function theory parameters were carriedout with Gauss view and Gaussian 03 by B3LYP/6-31G* standard basis set. The thermodynamic function (ΔG°, ΔH°,ΔS°) was obtained for composite A, B, and C at 298.15 K and 1 atm. The NBO analysis such as length bond, angle bond,E gap, atomic Mulliken charge (C, and N) were calculated for composites A, B, and C, respectively.