Cluster Models for Calcite Surfaces: Ab Initio Quantum Chemical Studies

摘要: Cluster models for the calcite (CaCO3) (001) surface were calculated by ab initio Hartree−Fock method with purpose of developing a model studies local reactions such as adsorption. The evaluated in terms their density states and charge distribution. termination naked cluster is important, two methods stabilizing considered. An array point charges, ionic models, was tested found to work poorly. alternative then which semi-ionic surfaces stabilized surrounding water molecules. molecules around increased stability substantially also made more realistic. estimate energy adsorption presented.