π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculations

Title
π–π interactions between benzene and graphene by means of large-scale DFT-D4 calculations
Publication Date
2022-09-01
Author(s)
Karton, Amir
( author )
OrcID: https://orcid.org/0000-0002-7981-508X
Email: akarton@une.edu.au
UNE Id une-id:akarton
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
Elsevier BV
Place of publication
The Netherlands
DOI
10.1016/j.chemphys.2022.111606
UNE publication id
une:1959.11/56280
Abstract

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.

Link
Citation
Chemical Physics, v.561, p. 1-6
ISSN
1873-4421
0301-0104
Start page
1
End page
6

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