Abstract
A harmonic picture of the vibrations of water adsorbed on Pd(100) is presented. The shift of the water bending mode (against the surface plane) upon deuteration is well described by this purely harmonic picture. Normal-mode calculations in which the Pd(100) substrate is described by a finite cluster of 66 atoms have been used to study the sensitivity of the isotope shift of the bending-mode frequency to the bonding site. The on-top and twofold bridge sites are consistent with experimental results whereas the fourfold hollow site is not.
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