▎ 摘　　要

Structures and properties of functionalised graphene were investigated using several derivatives of some small polycyclic aromatic hydrocarbons (PAHs) taken as finite size models employing unrestricted density functional theory. The functionalisation reactions included fluorination or chlorination of all the edge carbon sites, addition of H, F or Cl atom, OH or OOH group at the different sites and addition of OH or OOH group at the different sites of the edge-halogenated PAHs. sigma-inductive effects of fluorine and chlorine in the edge-fluorinated and edge-chlorinated PAHs, respectively, were found to affect electron density and molecular electrostatic potential (MEP) distributions significantly. sigma-holes were located at the MEP surfaces along the CH and CCl bonds of the unmodified and edge-chlorinated PAHs, respectively. The H and F atoms and the OH group were found to add to all the carbon sites of PAHs exothermically, while addition of the Cl atom and the OOH group was found to be exothermic at a few carbon sites and endothermic at the other carbon sites. Enhanced electron densities at the edge carbon sites of the PAHs and binding energies of adducts of H and F atoms and the OH group at these sites were found to be linearly correlated.