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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
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Official URL: https://doi.org/10.1039/c8nr02237b
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 | ||||||||||||||||||
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| Divisions: | Faculty of Science > Chemistry Faculty of Science > Physics |
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| 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: |
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| 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 | ||||||||||||||||||
| RIOXX Funder/Project Grant: |
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