Blowey, PJ, Velari, S, Rochford, LA et al. (6 more authors) (2018) Re-evaluating how charge transfer modifies the conformation of adsorbed molecules. Nanoscale, 10 (31). pp. 14984-14992. ISSN 2040-3364
Abstract
The archetypal electron acceptor molecule, TCNQ, is generally believed to become bent into an inverted bowl shape upon adsorption on the coinage metal surfaces on which it becomes negatively charged. New quantitative experimental structural measurements show that this is not the case for TCNQ on Ag(111). DFT calculations show that the inclusion of dispersion force corrections reduces not only the molecule-substrate layer spacing but also the degree of predicted molecular bonding. However, complete agreement between experimentally-determined and theoretically-predicted structural parameters is only achieved with the inclusion of Ag adatoms into the molecular layer, which is also the energetically favoured configuration. The results highlight the need for both experimental and theoretical quantitative structural methods to reliably understand similar metal-organic interfaces and highlight the need to re-evaluate some previously-investigated systems.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © The Royal Society of Chemistry 2018. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Physics and Astronomy (Leeds) > Molecular & Nanoscale Physics |
Depositing User: | Symplectic Publications |
Date Deposited: | 15 Nov 2018 10:35 |
Last Modified: | 15 Nov 2018 10:35 |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/c8nr02237b |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:138627 |