Prediction of the polar morphology of sodium chlorate using a surface-specific attachment energy model

G. Clydesdale, K. J. Roberts, G. B. Telfer, V. R. Saunders, D. Pugh, R. A. Jackson, P. Meenan

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Abstract

A morphological prediction of the polar crystal morphology of the molecular ionic solid sodium chlorate is presented. This prediction uses interatomic potential calculations that employ surface-specific attachment energy calculations associated with an ab initio calculation of surface charges via a Hartree-Fock calculation using periodic boundary conditions. The data predicts assignment of the absolute polarity of the crystal with respect to the published crystal structure (Burke-Laing, M. E.; Trueblood, K. N. Acta Crystallogr. 1977, B33, 2698), which reveals the chlorate-rich {-1 -1 -1} to be the observed form rather than its sodium-rich Freidel opposite, {111}. The predicted crystal morphology is in reasonable agreement with observed morphologies, although there is an underestimation of the dominant {200} form. The latter is rationalized with experimental data in terms of a face-specific solvent binding model.

Original languageEnglish
Pages (from-to)7044-7049
Number of pages6
JournalJournal of Physical Chemistry B
Volume102
Issue number36
Publication statusPublished - 3 Sep 1998

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    Clydesdale, G., Roberts, K. J., Telfer, G. B., Saunders, V. R., Pugh, D., Jackson, R. A., & Meenan, P. (1998). Prediction of the polar morphology of sodium chlorate using a surface-specific attachment energy model. Journal of Physical Chemistry B, 102(36), 7044-7049.