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Atomistic Modeling of Gibbsite: Cation Incorporation

2001; American Chemical Society; Volume: 105; Issue: 22 Linguagem: Inglês

10.1021/jp003136s

1520-6106

Sean D. Fleming, Andrew L. Rohl, Stephen C. Parker, Gordon M. Parkinson,

Crystallization and Solubility Studies

Computer modeling techniques provide a useful mechanism with which to model the morphology of defect crystals. In this work, a study of the incorporation of sodium and potassium cations into the morphologically important surfaces of gibbsite was conducted. Computation of the resulting changes in surfaces energies was achieved with the aid of a Born−Haber cycle. These calculations were then employed to determine the defect influenced morphologies for both cations. The resulting habits suggest that cation incorporation contributes to the elongation of the prismatic faces and also to the formation of diamond morphologies.