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AIRBED: a simplified density functional theory model for physisorption on surfaces

Mason, Stephen E.; Beton, Peter H.; Besley, Nicholas A.

Authors

Stephen E. Mason

Nicholas A. Besley



Abstract

Dispersion interactions are commonly included in density functional theory (DFT) calculations through the addition of an empirical correction. In this study, a modification is made to the damping function in DFT-D2 calculations, to describe repulsion at small internuclear distances. The resulting Atomic Interactions Represented By Empirical Dispersion (AIRBED) approach is used to model the physisorption of molecules on surfaces such as graphene and hexagonal boron nitride, where the constituent atoms of the surface are no longer required to be included explicitly in the density functional theory calculation but are represented by a point charge to capture electrostatic effects. It is shown that this model can reproduce the structures predicted by full DFT-D2 calculations to a high degree of accuracy. The significant reduction in computational cost allows much larger systems to be studied, including molecular arrays on surfaces and sandwich complexes involving organic molecules between two surface layers.

Citation

Mason, S. E., Beton, P. H., & Besley, N. A. (2019). AIRBED: a simplified density functional theory model for physisorption on surfaces. Journal of Chemical Theory and Computation, 15(10), 5628-5634. https://doi.org/10.1021/acs.jctc.9b00576

Journal Article Type Article
Acceptance Date Aug 29, 2019
Online Publication Date Aug 29, 2019
Publication Date Oct 8, 2019
Deposit Date Sep 9, 2019
Publicly Available Date Aug 30, 2020
Journal Journal of Chemical Theory and Computation
Print ISSN 1549-9618
Electronic ISSN 1549-9626
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 15
Issue 10
Pages 5628-5634
DOI https://doi.org/10.1021/acs.jctc.9b00576
Public URL https://nottingham-repository.worktribe.com/output/2591183
Additional Information This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jctc.9b00576

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