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

Abstract

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