▎ 摘　　要

In this work, we investigated the adsorption of nicotine on graphene as a nanosurface and reported density functional theory (DFT) calculation to examine the effect of exchange and correlation potentials on the very adsorption. Structural changes, adsorption energy (E-ads=Egraphene-nicotine-E-graphene-E-nicotine), self-interaction error (SIE), charge of atoms, dipole moment and their variations for possible adsorption sites are discussed. For considering exchange and correlation and showing their effects, many hybrid methods of DFT such as B3LYP, BLYP, B3P86, SVWN (LSDA) and BVWN were utilized. Gaussian 98 package was used for calculating theoretical and computational works.