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Effect of structural fluctuations on elastic lifetimes of adsorbate states: isonicotinic acid on rutile(110)

AuthorsMüller, Moritz; Sánchez-Portal, Daniel ; Lin, He; Brivio, Gian Paolo; Selloni, Annabella; Fratesi, Guido
Issue Date2018
CitationEuropean Symposium on Surface Science (2018)
AbstractWe sample ab initio molecular dynamics trajectories to address the impact of structural fluctuations on elastic lifetimes of adsorbate states at room temperature focusing on heterogeneous charge injection from isonicotinic acid as a key anchoring unit in dyesensitized energy devices. Complementing related theoretical studies, we employ a Green's function technique based on density functional theory to account for a fully semi-infinite substrate of rutile TiO2(110). We explicitly address the effect of a core-excitation, thus enabling the comparison with soft X-ray experiments. We find that taking into account room temperature fluctuations drastically improves the agreement with the experimental lifetime measurements. The presence of a core-hole plays an important role shifting down in energy the spectra and reducing the electron-vibrational coupling of the adsorbate states. This last observation is probably related to the larger localization of the molecular resonance under the presence of a core-hole. The cumulative resonance spectra can be described by Voigt-type profiles obtained by convoluting a Lorentzian peak describing the electronic resonance with a Gaussian distribution modeling the temperature broadening. However, we found that in order to get an optimal description it is crucial to account for the energy dependence of the statistically averaged electronic widths. This energy dependence is dominated by the variation of the density of acceptor states in the substrate.
DescriptionResumen del trabajo presentado al Symposium on Surface Science (3S), celebrado en St. Christoph am Arlberg (Austria) del 25 de febrero al 10 de marzo de 2018.
Appears in Collections:(CFM) Comunicaciones congresos
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