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The local structure of the azobenzene/aniline reaction intermediate on TiO2(110)

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons21761

Kreikemeyer-Lorenzo,  Dagmar
Chemical Physics, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22188

Unterberger,  Werner
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Citation

Kreikemeyer-Lorenzo, D., Unterberger, W., Duncan, D., Lerotholi, T., & Woodruff, D. (2013). The local structure of the azobenzene/aniline reaction intermediate on TiO2(110). Surface Science, 613, 40-47. doi:10.1016/j.susc.2013.03.009.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-A168-8
Abstract
Scanned-energy mode photoelectron diffraction (PhD) and near-edge X-ray absorption fine structure (NEXAFS) have been used to study the surface species, previously proposed to be phenyl imide, C6H5N–, on rutile TiO2(110) following exposure to either azobenzene or aniline. All measurements are consistent with the two reactants forming a common surface species in the same local adsorption site. N K-edge NEXAFS confirms the scission of the N=N bond in azobenzene, while C K-edge NEXAFS shows the phenyl ring to be intact with the molecular plane tilted relative to the surface normal and not aligned in either principle azimuth of the surface. N 1s PhD data indicate that the N atom bonds atop a surface five-fold-coordinated Ti atom, most probably at a T-N bondlength of 1.77 ± 0.05 Å, and not bridging two such atoms, as had been suggested. This atop geometry is favoured by recent density functional theory (DFT) calculations, but more quantitative aspects of the DFT result are not in agreement with the conclusions of our experimental study.