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Journal Article

Structure determination of molecular adsorbates on oxide surfaces using scanned-energy mode photoelectron diffraction

MPS-Authors
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Polcik,  Martin
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Lindsay,  Robert
Fritz Haber Institute, Max Planck Society;
Chemistry Department, University of Manchester, UK;

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Baumgärtel,  Peter
Fritz Haber Institute, Max Planck Society;

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Terborg,  Ralf
Fritz Haber Institute, Max Planck Society;

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Schaff,  Oliver
Fritz Haber Institute, Max Planck Society;

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Kulkarni,  S.
Fritz Haber Institute, Max Planck Society;

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Bradshaw,  Alexander M.
Fritz Haber Institute, Max Planck Society;

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Citation

Polcik, M., Lindsay, R., Baumgärtel, P., Terborg, R., Schaff, O., Kulkarni, S., et al. (1999). Structure determination of molecular adsorbates on oxide surfaces using scanned-energy mode photoelectron diffraction. Faraday Discussions, 114, 141-155. doi:10.1039/A902212K.


Cite as: https://hdl.handle.net/21.11116/0000-0008-DC45-3
Abstract
Using N 1s scanned-energy mode photoelectron diffraction (PhD) combined with full multiple scattering simulations the local adsorption site of NO on NiO(100) has been determined. The molecule bonds through the N atom atop a surface layer N atom, while the N–O axis is tilted away from the surface normal by 59(+31/-17)°. The special problems presented by adsorbates on compound surfaces, for the direct inversion of PhD data to provide a first-order site determination, are discussed and some alternative schemes tested.