King's College London

Research portal

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

Research output: Contribution to journalArticle

P.J. Blowey, Simone Velari, L.A. Rochford, D.A. Duncan, D.A. Warr, T.-L. Lee, Alessandro De Vita, G Costantini, D.P. Woodruff

Original languageEnglish
Pages (from-to)14984
Number of pages9
Published27 Jul 2018


King's Authors


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.

Download statistics

No data available

View graph of relations

© 2020 King's College London | Strand | London WC2R 2LS | England | United Kingdom | Tel +44 (0)20 7836 5454