Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

There will be scheduled maintenance work beginning on Saturday 15th June 2019 at 8:30 am through to Sunday 16th June 2019 at 11:30 pm (BST).

During this time our website may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Volume 114, 1999
Previous Article Next Article

The influence of soft vibrational modes on our understanding of oxide surface structure

Abstract

We examine the reasons for the poor quantitative agreement between the structures predicted from the minimum energy configuration of first principles calculations and those deduced from surface X-ray diffraction experiments for the structure properties of the TiO2(110) surface. In order to confine all numerical approximations very large scale all-electron first principles calculations are used. We find a very soft, anisotropic and anharmonic surface rigid-unit vibrational mode which involves displacements of the surface ions of approximately 0.15 Å for thermal vibrations corresponding to room temperature. It is concluded that in order to perform an accurate comparison between theory and experiment for this and perhaps other oxide surfaces it will be necessary to take account of such anisotropic vibrations in models used to interpret experimental data. In addition the contribution of the vibrational entropy to the surface free energy is likely to be significant and must be taken into account when computing surface energies and structures.

Back to tab navigation

Supplementary files


Article type: Paper
DOI: 10.1039/A906386B
Faraday Discuss., 1999,114, 305-312

  •   Request permissions

    The influence of soft vibrational modes on our understanding of oxide surface structure

    N. M. Harrison, X.-G. Wang, J. Muscat and M. Scheffler, Faraday Discuss., 1999, 114, 305
    DOI: 10.1039/A906386B

Search articles by author

Spotlight

Advertisements