Theoretical Study of Water Coverage on MgO Surfaces

摘要

Ab initio and semiempirical calculations have been performed on an (MgO)_(16) cluster model in order to study the effects of water coverage on pure MgO (100) surfaces. The geometries o various adsorbed water molecules have been optimized and the binding energies, charge transfer, and preferential sites of interaction analyzed. We have used Mulliken and natural bond population analysis methods in order to analyze charge distributions and the direction of charge transfer processes. We have also investigated the effects of low and high coverage on energy gaps, density of states, self-consistent field (SCF) orbital energies, and stretching frequencies.