Abstract
Quantum chemical calculations on the molecular and dissociative adsorption of water at the Cr 2O 3(0001) surface are performed. A specially parametrized version of the semi-empirical SCF MO method SINDO1 is used for the calculations. The surfaces are simulated with model clusters embedded in finite arrays of pseudo-atoms. Different possible surface terminations are taken into account and their adsorption behaviour is compared. Single-molecule adsorption is studied as well as monolayer adsorption. A comparison of the calculated results for the relative stabilities of molecular and dissociative adsorption, dissociation barriers, electronic structures and adsorption geometries of water with experimental data leads to conclusions for the most probable surface termination of Cr 2O 3(0001).
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