پديدآورندگان :
Teymoori Oghaz Monir teymoori.mr@gmail.com Department of Chemistry, Faculty of Science, Islamic Azad University, Mashhad Branch, Mashhad, Iran; , Morsali Ali Department of Chemistry, Faculty of Science, Islamic Azad University, Mashhad Branch, Mashhad, Iran
كليدواژه :
Carbon nanotube , Nicotine , Density functional theory , binding energy
چكيده فارسي :
In this investigation, the interaction of nicotine and single wall carbon nanotubes (SWNT) using quantum mechanics, have been studied. All of the calculations have been performed using a hybrid density functional method (B3LYP) in gas and solution phases. Five possible conformer of noncovalent interaction of nicotine and SWNT were designed in the both gas and in the present of solvent. The stability of nicotine-SWNT system were examined by binding energy. It was found that binding of nicotine and SWNT in gas phase is thermodynamically favorable.
