Surface Structure and Morphology of Calcium Carbonate Polymorphs Calcite, Aragonite, and Vaterite: An Atomistic Approach

摘要

Atomistic simulation techniques have been employed to investigate the effect of molecular adsorption of water on the low-index surfaces of calcite, aragonite, and vaterite. Calculated surface and hydration energies agree with experiment and previous calculations where available. Known experimental surface features are reproduced, i.e., 1 ×1 symmetry and structural features of the calcite {10#4} surface and bulk termination of the {101#1} and {11#0} surfaces. Surface carbonate groups tend to rotate to lie fiat in the surface. The morphologies of the hydrated crystals agree with experimentally found morphologies. The bulk lattice energies of the polymorphs reflect their thermodynamic stability.