| Abstract: | A single hydroxyl group is functionalized on both sides of one ring of several carbon nanotubes (CNT) as CNT–OH. The electronic structure and chemical bonding parameters are studied with the help of quantum theory of atoms in molecules (QTAIM). Anionic states of the CNT–O as deprotonated hydroxyl are studied in order to get insight into the nature of CNT–OH species, considering frozen and relaxed geometries of CNT–O compounds. The results show a significant difference between inside or outside substituted hydroxyl groups; and also complicated behavior of the CNT’s diameter, and it can be concluded that hydroxyl group can be used to tune the CNT’s properties, effectively, in interesting application of these nanostructures. |
