A DFT study of interaction of folic acid drug on functionalized single-walled Carbon Nanotubes

In this work, the structural and electronic properties of folic acid molecule on functionalized (7,0) zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functional theory (DFT). Furthermore, covalent interaction of folic acid with single-walled carbon nanotube was investigated and its quantum molecular descriptors and binding energies were calculated. The DFTB3LYP/6-311G(d) calculations revealed that the binding energies of single walled carbon nanotube with folic acid have negative values and decrease with increasing in the number of functionalization.