Hughes, T.J., Shaw, R.A. orcid.org/0000-0002-9977-0835 and Russo, S.P. (2020) Computational investigations of dispersion interactions between small molecules and graphene-like flakes. The Journal of Physical Chemistry A, 124 (46). pp. 9552-9561. ISSN 1089-5639
Abstract
We investigate dispersion interactions in a selection of atomic, molecular, and molecule–surface systems, comparing high-level correlated methods with empirically corrected density functional theory (DFT). We assess the efficacy of functionals commonly used for surface-based calculations, with and without the D3 correction of Grimme. We find that the inclusion of the correction is essential to get meaningful results, but there is otherwise little to distinguish between the functionals. We also present coupled-cluster quality interaction curves for H2, NO2, H2O, and Ar interacting with large carbon flakes, acting as models for graphene surfaces, using novel absolutely localized molecular orbital based methods. These calculations demonstrate that the problems with empirically corrected DFT when investigating dispersion appear to compound as the system size increases, with important implications for future computational studies of molecule–surface interactions.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2020 American Chemical Society. This is an author-produced version of a paper subsequently published in J. Phys. Chem. A. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
|
Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 10 Aug 2021 08:12 |
Last Modified: | 09 Nov 2021 01:38 |
Status: | Published |
Publisher: | American Chemical Society (ACS) |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jpca.0c06595 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:176930 |