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Electronic structure calculations performed at the density functional theory level were employed to study the surface termination of the {1014} calcite surface in contact with a gaseous phase containing water and carbon dioxide. The results revealed that a nonstoichiometric termination could occur in atmospheric conditions at high relativity, hence suggesting that nonstoichiometic surfaces play a major role in the chemistry of calcite surfaces.

Dynamical simulations are applied to understand the nucleation pathway of amorphous calcium carbonate involved in the nucleation and growth of calcium carbonate mineral that represents one of the most significant biominerals. Amorphous calcium carbonate nanoparticles are observed to exploit size-dependent water content to render itself more stable than the favored bulk phase, calcite, below a critical diameter of close to 4 nm.