ALLICIN ON SINGLE-WALLED CARBON NANOTUBES ZIGZAG PHYSICAL ADSORPTION USING DENSITY FUNCTIONAL THEORY

Since the discovery of carbon nanotubes, extensive researches have done to find the ability of these nanostructures in multiple sciences. One of these areas, is the physical adsorption of important molecules, especially as Allicin, including molecules that have medical applications. One of the ways how Allicin as molecules can be separated and recognized probably is the study of its interactions by carbon nanotubes .The present study tries to investigate the interaction of Allicin with carbon nanotub as zigzag using quantum chemistry calculations. For this purpose, the method of density functional theory is applied and (6,0), included72 atoms were used. Allicin in different directions interacted with nanotub while the energy and minimum distances of adsorption were calculated. The results have shown that the (6,0) SWCNT, adsorbed Allicin from a part of sulfur, and of course with the nearest distance,. However, further studies should be done in this case.