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dc.contributor.authorGarrido Torres, José A.
dc.contributor.authorGoetze, Jan P.
dc.contributor.authorGrillo, Federico
dc.contributor.authorRichardson, Neville V.
dc.contributor.authorFrüchtl, Herbert A.
dc.contributor.authorHooley, Chris A.
dc.contributor.authorSchaub, Renald
dc.date.accessioned2019-06-27T16:30:07Z
dc.date.available2019-06-27T16:30:07Z
dc.date.issued2019-07-25
dc.identifier.citationGarrido Torres , J A , Goetze , J P , Grillo , F , Richardson , N V , Früchtl , H A , Hooley , C A & Schaub , R 2019 , ' Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfaces : a low-cost but accurate computational approach ' , Physical Review. B, Condensed matter and materials physics , vol. 100 , no. 3 , 035433 . https://doi.org/10.1103/PhysRevB.100.035433en
dc.identifier.issn1098-0121
dc.identifier.otherPURE: 259389060
dc.identifier.otherPURE UUID: 1a23913d-2002-48d8-9d0f-c8214de649de
dc.identifier.otherORCID: /0000-0002-9976-2405/work/60426779
dc.identifier.otherORCID: /0000-0001-9961-1212/work/60427078
dc.identifier.otherWOS: 000477888200006
dc.identifier.otherORCID: /0000-0001-6647-4266/work/60887475
dc.identifier.urihttp://hdl.handle.net/10023/17995
dc.descriptionFunding: Scottish Funding Council (through EaStCHEM and SRD-Grant HR07003) and from EPSRC (PhD studentship for JAGT, EP/M506631/1).en
dc.description.abstractWe present a new method for calculating the frequencies and intensities of the vibrational modes of adsorbates on surfaces. Our method is based on density functional perturbation theory (DFPT) and provides accurate estimates of the vibrational intensities even when the vibrations are strongly anharmonic. Furthermore, it does so at a negligible additional computation cost compared to conventional DFPT calculation. We illustrate our method by calculating the vibrational spectra of three example systems — ethylidyne on Rh(111), benzene on Rh(111) coadsorbed with CO, and terephthalic acid (TPA) on Cu(100) — and comparing them to experimental measurements performed using High-Resolution Electron Energy Loss Spectroscopy (HREELS). We find excellent agreement between our predictions and the experimentally measured frequencies and intensities in all three cases.
dc.language.isoeng
dc.relation.ispartofPhysical Review. B, Condensed matter and materials physicsen
dc.rightsCopyright © 2019 American Physical Society. This work has been made available online in accordance with the publisher’s policies. This is the author created accepted version manuscript following peer review and as such may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1103/PhysRevB.100.035433en
dc.subjectQC Physicsen
dc.subjectQD Chemistryen
dc.subjectNDASen
dc.subject.lccQCen
dc.subject.lccQDen
dc.titleCalculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfaces : a low-cost but accurate computational approachen
dc.typeJournal articleen
dc.description.versionPostprinten
dc.description.versionPostprinten
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews.Centre for Designer Quantum Materialsen
dc.contributor.institutionUniversity of St Andrews.Centre for Higher Education Researchen
dc.contributor.institutionUniversity of St Andrews.Condensed Matter Physicsen
dc.contributor.institutionUniversity of St Andrews.School of Physics and Astronomyen
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.100.035433
dc.description.statusPeer revieweden


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