Theoretical study on phase transition of watercovered anatase TiO2 (001) surface
(English)Manuscript (Other academic)
With the (4x1) ADM structural model proposed by Lazzeri and Selloni, the behavior of wateron reconstructed anatase TiO2 (001) surface is studied by quantum molecular dynamics simulationsand an interpretation of the x-ray photoemission spectra, recently collected for such systems, with different water coverage, is provided. The spectrum of the low coverage phase is assigned to oxygencore ionization of only acceptor hydrogen bonded hydroxyl species, while the spectrum of the highcoverage phase is due to contributions from both donor and acceptor hydrogen bonded hydrox-yls. The experimental spectral evolution with temperature and dosing is also well interpreted bytheoretical simulations.
IdentifiersURN: urn:nbn:se:kth:diva-10327OAI: oai:DiVA.org:kth-10327DiVA: diva2:214768
QC 201008192009-05-062009-05-062010-08-19Bibliographically approved