| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Schaub, Renald
University of St Andrews
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (9/9 displayed)
- 2022Surface confined hydrogenation of graphene nanoribbonscitations
- 2019Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfacescitations
- 2014Coupling Epitaxy, Chemical Bonding, and Work Function at the Local Scale in Transition Metal-Supported Graphenecitations
- 2014Weak mismatch epitaxy and structural feedback in graphene growth on copper foilcitations
- 2013Weak mismatch epitaxy and structural feedback in graphene growth on copper foilcitations
- 2012Validating molecular dynamics with direct imaging of radiation damage debriscitations
- 2011Electrodeposition of Palladium onto a Pyridine-Terminated Self-Assembled Monolayercitations
- 2010Coupling Epitaxy, Chemical Bonding, and Work Function at the Local Scale in Transition Metal-Supported Graphenecitations
- 2010Strong Electron Correlations in the Normal State of the Iron-Based FeSe 0.42 Te 0.58 Superconductor Observed by Angle-Resolved Photoemission Spectroscopycitations
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article
Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfaces
Abstract
We 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.