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A quantum chemical study of doped CaCO3 (calcite)
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DOI：10.1016/j.commatsci.2006.02.016.png)
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Abstract
En 中文
We have investigated the presence of foreign ions into calcite bulk structure using periodic ab initio methods. Four cations isovatent 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. (c) 2006 Elsevier B.V. All rights reserved.
Keywords:
calcite
crystal impurities
Journal
IF:
3.3
Papers:
1.3W
Citations:
3.6W
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