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 thesenanostructures in multiple sciences. One of these areas, is the physical adsorption of important molecules, especially asAllicin, including molecules that have medical applications. One of the ways how Allicin as molecules can be separatedand recognized probably is the study of its interactions by carbon nanotubes .The present study tries to investigate theinteraction of Allicin with carbon nanotub as zigzag using quantum chemistry calculations. For this purpose, themethod of density functional theory is applied and (6,0), included72 atoms were used. Allicin in different directionsinteracted with nanotub while the energy and minimum distances of adsorption were calculated. The results haveshown 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.