AIRBED: a simpli?ed density functional theory model for physisorption on surfaces

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

Abstract

Dispersion interactions are commonly included in density functional theory (DFT) calculations through the addition of an empirical correction. In this study, a modi?cation 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 e?ects. It is shown that this model can reproduce the structures predicted by full DFT-D2 calculations to a high degree of accuracy. The signi?cant 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 simpli?ed 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