A quantum chemical study of doped CaCO3 (calcite)

We have investigated the presence of foreign ions into calcite bulk structure using periodic ab initio methods. Four cations isovalent to Ca2+ were studied: Mg2+, Sr2+, Ba2+ and Zn2+. Our calculations performed at the Hartree-Fock level show that the incorporation of these ions into calcite strongly depend to their size. Mg2+ and Zn2+ can enter into the host lattice while the incorporation of Sr2+ and Ba2+ into calcite is energetically less favoured at the studied degrees of contamination.