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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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Fruchtl, Herbert Anton
University of St Andrews
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (8/8 displayed)
- 2023Electrochemical activation applied to perovskite titanate fibres to yield supported alloy nanoparticles for electrocatalytic applicationcitations
- 2022Highly ordered N-heterocyclic carbene monolayers on Cu(111)citations
- 2019Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfacescitations
- 2016Metallosupramolecular assembly of Cr and p-terphenylnitrile by dissociation of metal carbonyls on Au(111)citations
- 2014Coupling Epitaxy, Chemical Bonding, and Work Function at the Local Scale in Transition Metal-Supported Graphenecitations
- 2014Passivation of Copper: Benzotriazole Films on Cu (111)citations
- 2012An ordered organic radical adsorbed on a Cu-doped Au(111) surfacecitations
- 2010Coupling Epitaxy, Chemical Bonding, and Work Function at the Local Scale in Transition Metal-Supported Graphenecitations
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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.