Projects per year
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, ωB97X-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 (ωB97X-D4), −40.7 (PW6B95-D4), and −49.1 (PBE0-D4) kJ mol−1. Averaging these values, we obtain ΔEe,bind = −41.8 ± 8.6 kJ mol−1, which translates to ΔH0,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.
FingerprintDive into the research topics of 'π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculations'. Together they form a unique fingerprint.
- 1 Finished