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 functionaltheory (dft). furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated 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 nanotubewith folic acid have negative values and decrease with increasing in the number of functionalization.