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Re-evaluating how charge transfer modifies the conformation of adsorbed molecules

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Blowey, Phil J., Velari, S., Rochford, L. A., Duncan, D. A., Warr, D. A., Lee, T -L., De Vita, A., Costantini, G. and Woodruff, D. P. (2018) Re-evaluating how charge transfer modifies the conformation of adsorbed molecules. Nanoscale, 10 (31). pp. 14984-14992. doi:10.1039/c8nr02237b ISSN 2040-3372.

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Official URL: https://doi.org/10.1039/c8nr02237b

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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.

Item Type: Journal Article
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Faculty of Science, Engineering and Medicine > Science > Physics
SWORD Depositor: Library Publications Router
Journal or Publication Title: Nanoscale
Publisher: Royal Society of Chemistry (RSC)
ISSN: 2040-3372
Official Date: 21 August 2018
Dates:
DateEvent
21 August 2018Published
27 July 2018Available
13 June 2018Accepted
Volume: 10
Number: 31
Page Range: pp. 14984-14992
DOI: 10.1039/c8nr02237b
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access (Creative Commons)
Date of first compliant deposit: 11 January 2019
Date of first compliant Open Access: 11 January 2019
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
UNSPECIFIEDDiamond Light SourceUNSPECIFIED
EP/G043647/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
UNSPECIFIED[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
VISUAL-MS[ERC] Horizon 2020 Framework Programmehttp://dx.doi.org/10.13039/100010661
EP/P020194/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266

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