شماره ركورد كنفرانس
3834
عنوان مقاله
Density functional theory investigations of nicotine adsorption on carbon nanotubes
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
تعداد صفحه
3
كليدواژه
Carbon nanotube , Nicotine , Density functional theory , binding energy
سال انتشار
1395
عنوان كنفرانس
نوزدهمين سمينار شيمي فيزيك ايران
زبان مدرك
انگليسي
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.
كشور
ايران
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