Prediction of the Polar Morphology of Sodium Chlorate Using a Surface-Specific Attachment Energy Model

Autor:	P Meenan, Robert A. Jackson, Gillian B. Telfer, G. Clydesdale, Kevin J. Roberts, V. R. Saunders, David Pugh
Rok vydání:	1998
Předmět:	Chemistry Ab initio Ionic bonding Thermodynamics Interatomic potential Crystal structure Surfaces Coatings and Films Crystal chemistry.chemical_compound Crystallography Materials Chemistry Periodic boundary conditions Surface charge Physical and Theoretical Chemistry Sodium chlorate
Zdroj:	The Journal of Physical Chemistry B. 102:7044-7049
ISSN:	1520-5207 1520-6106
DOI:	10.1021/jp980456r
Popis:	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.
Databáze:	OpenAIRE
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