Abstract
The Hartman–Perdok analysis on the ⟨441⟩ zone of calcite was carried out, and the calculation of the surface and attachment athermal energies was performed on both unrelaxed and relaxed surfaces by using the interatomic Rohl potential and the GULP simulation code. The flat (F) character of the {1014} and {1120} forms and the stepped (S) character of the {0118} and {2134} forms contradict the observed occurrence frequency of natural crystals: {2134} > {0118} > {1014} > {1120}. A minor reduction of the relaxed surface energy values of both {0118} and {2134} forms could be sufficient to make the theoretical equilibrium shape of the crystal composed by the {1014}, {0112}, {1010}, {0001}, {0118}, and {2134} forms, which can explain the richness of the growth morphology of calcite, even if water adsorption is not considered. The theoretical analysis is focused on the {2134} scalenohedron to understand the adsorption of the enantiomers of some amino acids. Epitaxy models are described: (i) betwe...
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