In current study, optimized structures of non-covalently interaction of simple and doped graphene were iected. The estimation of the optimized structure in interaction with soluble ions in water was investigated. The modeled graphene includes 66 Carbon and 22 Hydrogen. Investigation over structural parameters, interaction energies in gaseous and PCM phase in water, atomic charges and second-order perturbation energy yielded form NBO calculations, electron density and its laplacian at bond critical points of non-covalent situations analysis was done through DFT and ?B97X-D method. 6-31G basis set was applied for the all atoms. Interaction energies in doped graphene were averagely more favorable in solvent phase in comparison with gaseous phase. AIM calculation results also indicated reasonable electron densities in BCPs on non-covalent interactions and the laplacian of electron density in the same points showed an ionic-like interaction existence. Isosurfaces of non-covalent interaction also depicted brilliant pictures of presence of these surfaces for each complex. Reactivity data showed increase of total hardness and decrease of global softness and decreasion of nuleuphilic species in doped graphene. In the second part of this study, non-covalently interaction of mentioned ions with doped nanotubes including 50 Carbon and 10 Hydrogen atoms was iected over structural parameters, interaction energies in gaseous and solvated (via PCM model) phase in water, atomic charges and second-order perturbation energy yielded form NBO calculations, electron density and its Laplacian at bond critical points of non-covalent situations analysis was done through DFT and ?B97X-D method. 6-31G basis set was applied for the all atoms, too. NBO analysis revealed stronger donor-acceptor transitions in interactions with SiCNT in comparison with other nanotubes. In addition, SO4 had the strongest donor-acceptor transitions in interaction with doped nanotubes. Reactivity data illustrated decrease of chemical potential in doped nanotubes. Moreover, total hardness increased in all nanotubes except SiCNT. Interaction energies in this case were averagely more favorable in gaseous phase in comparison with solvent phase. AIM calculation resulted in considerable electron densities in BCPs on non-covalent interactions. The Laplacian of electron density in most interactions showed non-covalent behavior.
