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dc.contributor.authorSacchi, Men
dc.contributor.authorSingh, Pen
dc.contributor.authorChisnall, DMen
dc.contributor.authorWard, Daviden
dc.contributor.authorJardine, Andrewen
dc.contributor.authorAllison, Wen
dc.contributor.authorEllis, Johnen
dc.contributor.authorHedgeland, Hen
dc.date.accessioned2017-08-29T16:35:59Z
dc.date.available2017-08-29T16:35:59Z
dc.identifier.issn1359-6640
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/266933
dc.description.abstractWe use helium spin-echo spectroscopy (HeSE) to investigate the dynamics of the diffusion of benzene adsorbed on Cu(111). The results of these measurements show that benzene moves on the surface through an activated jump-diffusion process between the adsorption sites on a Bravais lattice. Density Functional Theory (DFT) calculations with van der Waals (vdW) corrections help us understand that the molecule diffuses by jumping through non-degenerate hollow sites. The results of the calculations shed light on the nature of the binding interaction between this prototypical aromatic molecule and the metallic surface. The highly accurate HeSE experimental data provide a quantitatively stringent benchmark for the vdW correction schemes applied to the DFT calculations and we compare the performances of several dispersion interaction schemes.
dc.description.sponsorshipMS would like to thank the Royal Society for his University Research Fellowship. HH acknowledges the support of the Leverhulme Trust. This work used the ARCHER UK National Supercomputing Service via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202).
dc.languageengen
dc.language.isoenen
dc.publisherRoyal Society of Chemistry
dc.titleThe dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfacesen
dc.typeArticle
prism.publicationNameFaraday Discussionsen
dc.identifier.doi10.17863/CAM.12986
dcterms.dateAccepted2017-04-27en
rioxxterms.versionofrecord10.1039/c7fd00095ben
rioxxterms.versionAMen
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2017-04-27en
dc.contributor.orcidWard, David [0000-0002-1587-7011]
dc.identifier.eissn1364-5498
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (EP/E004962/1)
cam.issuedOnline2017-04-27en
rioxxterms.freetoread.startdate2018-04-27


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