Potential Application of Al and Si Doped Carbon Nanotubes for Metronidazole Detection:A Theoretical Study

The interaction of metronidazole (MNZ) drug with pristine, Al and Si doped single-walled carbonnanotubes (SWCNTs) was explored utilizing density functional theory (DFT)method. The calculations revealedthat MNZ prefers to be adsorbed on the pristine CNT via its ۵-membered ring with an Eadsorption value of -۱۷.۸۸kcal.mol-۱. The HOMO-LUMO energy gap (Eg) of pristine CNT increases by about ۶۰.۹% upon adsorption ofMNZ

کلیدواژه ها:

Carbon nanotubes ، DFT ، Metronidazole