Abstract

The structures and vibrational frequencies of water dissociatively adsorbed on a Si(100)-(2 × 1) surface are investigated by accurate quantum chemical cluster calculations. This Letter addresses the experimentally observed puzzling isotopic shift from the SiOH stretch (825 cm −1) to the SiOD stretch (840 cm −1) measured upon D 2O exposure, which is opposite to the decrease in frequency expected from simple mass arguments. Our calculations show that vibrational interactions between the SiOH stretch and the SiOH bending modes account for all the observed effects.

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