MSINDO study of the adsorption of water molecules at defective MgO(100) surfaces

The adsorption of water molecules at defective MgO(100) surfaces is studied with the semiempirical molecular orbital method MSINDO, a recently developed modification of the SINDO1 method. A cluster simulation is used for the MgO surfaces. Defects are generated by removing surface atoms from these clusters. The defects investigated are a monoatomic step and the surface color centers Fs and Ms. Molecular and dissociative adsorption structures and their corresponding adsorption energies are calculated. The results are compared with calculations of the defect-free surface and experimental data.