Ozone interaction with polycyclic aromatic hydrocarbons and soot in atmospheric processes: Theoretical density functional study by molecular and periodic methodologies

The ozonization mechanism for polycyclic aromatic hydrocarbons and soot is investigated by quantum mechanical calculations carried out on molecular and periodic systems. The results suggest that both molecular and periodic simulations of the oxidation processes of these substrates involve only their internal positions, that is, they exclude the carbon atoms located along the perimeter of the platelet.