▎ 摘　　要

We have investigated the use of the average local ionization energy, (I) over bar (s)(r), as a. means for rapidly predicting the relative reactivities of different sites on two model graphene surfaces toward the successive addition of one, two, and three hydrogen or fluorine atoms. The (I) over bar (s)(r) results were compared with directly computed interaction energies, at the B3LYP/6-311G(d,p) level. (I) over bar (s)(r) correctly predicts that the edges of graphene sheets are more reactive than the interior portions. It shows that added hydrogens activate the adjoining (ortho) sites and deactivate those that are separated by one site (meta). Overall, (I) over bar (s)(r) is effective for rapidly (single calculations) estimating the relative site reactivities of these large systems, although it reflects only the system prior to an interaction and cannot take into account postinteraction factors, e.g., structural distortion.