▎ 摘　　要

The adsorption of aromatic molecules on graphene is essential for many applications. This study addresses the issues associated with predicting accurate binding energies between graphene and benzene using a series of increasingly larger nanographene (C24H12, C54H18, C96H24, C150H30, and C216H36). For this purpose, we consider several DFT methods developed for accurately predicting noncovalent interactions, namely, PBE0-D4, omega B97X-D4, PW6B95-D4, and MN15. The C150H30 and C216H36 nanographene predict binding energies converged to sub-kJ mol(-1) with respect to the size of the nanographene. For the largest C216H36 nanographene, we obtain binding energies of -37.9 (MN15), -39.7 (omega B97X-D4), -40.7 (PW6B95-D4), and -49.1 (PBE0-D4) kJ mol(-1). Averaging these values, we obtain Delta E-e,E-bind = -41.8 +/- 8.6 kJ mol(-1), which translates to Delta H-0,H-bind = -41.0 +/- 8.6 kJ mol(-1). This theoretical binding energy agrees with the experimental value of -48.2 +/- 7.7 kJ/mol within overlapping uncertainties.