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

Authors

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Abstract

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.

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