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Keywords:

  • electronic states;
  • fullerenes;
  • molecular dynamics;
  • titanium dioxide;
  • van der Waals interactions
Thumbnail image of graphical abstract

The adsorption of C60, a typical acceptor organic molecule, on a TiO2 (110) surface has been investigated by a multitechnique combination, including van der Waals density functional calculations. It is shown that the adsorbed molecules form a weakly interacting molecular layer, which sits on the fivefold-coordinated Ti that is confined between the prominent bridging oxygen rows (see figure).