Bonding mechanism and atomic geometry of an ordered hydroxyl overlayer on Pt(111).
Exposing water to a (2 x 2)-O precovered Pt(111) surface at 100 K and subsequently annealing at 155 K led to the formation of a well-ordered (square root 3 x square root 3)R30 degrees overlayer. The structure of this overlayer is determined by DFT and full dynamical LEED calculations. There are two O containing groups per (square root 3 x square root 3)R30 degrees unit cell and both occupy near on-top positions with a Pt-O bond length of (2.11 +/- 0.04) A. DFT calculations determined the hydrogen positions of the OH species and clearly indicate hydrogen bonds between the neighboring adsorbed OH groups whose interaction is mainly of electrostatic nature. A theoretical comparison with H(2)O shows the hybridization of OH on Pt(111) to be sp(3).
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Contribution from the Department of Physical Chemistry, Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany.
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