Determination of the adsorption geometry of PTCDA on the Cu(100) surface

The adsorption geometry, namely the height and the site, of 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) on the Cu(100) surface was determined by the normal incidence x-ray standing wave (NIXSW) technique including triangulation. The two PTCDA molecules in the superstructure unit cell, which have perpendicular azimuthal orientation, are both located at bridge sites, the long molecular axis being parallel to the bridge. Carboxylic oxygen atoms and several atoms of the carbon backbone are located close to on-top positions. The vertical distortion motif of PTCDA on Cu(100) differs from that on the three low-index Ag surfaces, because significant downward displacement of the carboxylic oxygen atoms is lacking. In particular, the carbon backbone of PTCDA adsorbs closer to the surface than extrapolated from Ag data. This suggests a relative increase of the attractive interactions between the carbon backbone of PTCDA and the Cu(100) surface versus the attractive interactions on the carboxylic oxygen atoms.

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