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Many-body dispersion effects in the binding of adsorbates on metal surfaces

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Maurer, Reinhard J., Ruiz, Victor G. and Tkatchenko, Alexandre (2015) Many-body dispersion effects in the binding of adsorbates on metal surfaces. Journal of Chemical Physics, 143 . 102808 . doi:10.1063/1.4922688 ISSN 0021-9606.

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Official URL: https://doi.org/10.1063/1.4922688

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Abstract

A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work, we demonstrate the importance of collective van der Waals dispersion effects beyond the pairwise approximation for organic–inorganic systems on the example of atoms, molecules, and nanostructures adsorbed on metals. We use the recently developed many-body dispersion (MBD) approach in the context of density-functional theory [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012) and Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014)] and assess its ability to correctly describe the binding of adsorbates on metal surfaces. We briefly review the MBD method and highlight its similarities to quantum-chemical approaches to electron correlation in a quasiparticle picture. In particular, we study the binding properties of xenon, 3,4,9,10-perylene-tetracarboxylic acid, and a graphene sheet adsorbed on the Ag(111) surface. Accounting for MBD effects, we are able to describe changes in the anisotropic polarizability tensor, improve the description of adsorbate vibrations, and correctly capture the adsorbate–surface interaction screening. Comparison to other methods and experiment reveals that inclusion of MBD effects improves adsorption energies and geometries, by reducing the overbinding typically found in pairwise additive dispersion-correction approaches.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Library of Congress Subject Headings (LCSH): Metals -- Surfaces, Adsorption, Xenon, Graphene
Journal or Publication Title: Journal of Chemical Physics
Publisher: American Institute of Physics
ISSN: 0021-9606
Official Date: June 2015
Dates:
DateEvent
June 2015Published
5 June 2015Accepted
Volume: 143
Article Number: 102808
DOI: 10.1063/1.4922688
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Date of first compliant deposit: 6 December 2017
Date of first compliant Open Access: 7 December 2017
Funder: European Research Council (ERC), United States. Department of Energy. Office of Basic Energy Sciences (OBES)
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
DE-FG02-05ER15677U.S. Department of Energyhttp://dx.doi.org/10.13039/100000015
ERC-StG VDW-CMATH2020 European Research Councilhttp://dx.doi.org/10.13039/100010663
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