Reactivity of Hydroxyl Radical Towards the Polycyclic Aromatic Hydrocarbons as Finite Size Model of Graphene

Nanomaterials have significant applications in different areas such as the environment, agriculture, food, biotechnology, biomedical, and medicines. Graphene, a carbon-based nanomaterial is widely used in medical field such as targeted drug delivery. In theoretical study, polycyclic aromatic hydrocarbons (PAHs) were taken as finite size model of graphene. We have studied the hydroxyl radical (OH˚) interaction at the different sites of finite size graphene using the density functional theory (DFT). Addition of OH˚ at the different site of nine to sixteen fused benzene rings were performed at B3LYP and M06-2X along with the 6-31G(d,p) basis set. Binding energies were calculated at the mentioned levels of DFT. The calculated binding energies reveal that OH˚ bind at edges more strongly than the inner.