Are you an EPFL student looking for a semester project?
Work with us on data science and visualisation projects, and deploy your project as an app on top of Graph Search.
Publication
Are you an EPFL student looking for a semester project?
Work with us on data science and visualisation projects, and deploy your project as an app on top of Graph Search.
The densities of states for small (TiO2)x-clusters, x = 1, 3, 6, 9, and 14, were calcd. by means of the INDO method. The shape of the valence bands' d. of states (DOS) are discussed in terms of the distribution of coordination nos. A one-slab cluster with uniform distribution of the coordination nos. was used to compare the calcns. with exptl. spectra. The photoelec. DOS and DOS for a cluster with an oxygen vacancy are in very good agreement with exptl. findings for the TiO2 (001) surface. O 1s core level shifts between a surfacelike and a bulklike O atom were estd. The obsd. surface-bulk shift for the TiO2 (001) surface contains a substantial relaxation contribution.
Jean-Paul Richard Kneib, Huanyuan Shan
Jean-Paul Richard Kneib, Benjamin Yvan Alexandre Clement, Benjamin Emmanuel Nicolas Beauchesne, Mathilde Jauzac, Johan Richard