Adsorption and Electronic Structure Study of Folic Acid on Zigzag and Armchair Single-Walled Carbon Nanotubes

The adsorption behavior of folic acid over the (5,0) zigzag and (5,5) armchair carbon nanotube (SWCNT has been studied within the formalism of Density Functional Theory (DFT). The adsorption energies, the Frontier Molecular Orbital (FMO) analysis and the structural changes at the adsorption site are indicative of covalent adsorption on the zigzag SWCNT surface, while the adsorption is physical in nature on the armchair SWCNT surface.The Natural bond orbital (NBO) analysis, Density of States (DOS) Plot and the Quantum Molecular Descriptors (QMD) are witness to the substantial changes in the electronic properties of the SWCNT systems after the attachment adsorbed species with the tube surface. These results are extremely relevant in order to identify the potential applications of functionalized carbon nanotubes as drug delivery systems.

Keywords:

Density functional theory , Folic acid , Carbon nanotube , Adsorption