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

Research output: Contribution to journalArticle

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

Fingerprint

Crystals
Chlorates
Surface charge
Crystal structure
Sodium
Boundary conditions
sodium chlorate

Cite this

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.
Clydesdale, G. ; Roberts, K. J. ; Telfer, G. B. ; Saunders, V. R. ; Pugh, D. ; Jackson, R. A. ; Meenan, P. / Prediction of the polar morphology of sodium chlorate using a surface-specific attachment energy model. In: Journal of Physical Chemistry B. 1998 ; Vol. 102, No. 36. pp. 7044-7049.
@article{8538c1f3213340fd9be749f3a901854d,
title = "Prediction of the polar morphology of sodium chlorate using a surface-specific attachment energy model",
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.",
author = "G. Clydesdale and Roberts, {K. J.} and Telfer, {G. B.} and Saunders, {V. R.} and D. Pugh and Jackson, {R. A.} and P. Meenan",
year = "1998",
month = "9",
day = "3",
language = "English",
volume = "102",
pages = "7044--7049",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "36",

}

Clydesdale, G, Roberts, KJ, Telfer, GB, Saunders, VR, Pugh, D, Jackson, RA & Meenan, P 1998, 'Prediction of the polar morphology of sodium chlorate using a surface-specific attachment energy model', Journal of Physical Chemistry B, vol. 102, no. 36, pp. 7044-7049.

Prediction of the polar morphology of sodium chlorate using a surface-specific attachment energy model. / Clydesdale, G.; Roberts, K. J.; Telfer, G. B.; Saunders, V. R.; Pugh, D.; Jackson, R. A.; Meenan, P.

In: Journal of Physical Chemistry B, Vol. 102, No. 36, 03.09.1998, p. 7044-7049.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Prediction of the polar morphology of sodium chlorate using a surface-specific attachment energy model

AU - Clydesdale, G.

AU - Roberts, K. J.

AU - Telfer, G. B.

AU - Saunders, V. R.

AU - Pugh, D.

AU - Jackson, R. A.

AU - Meenan, P.

PY - 1998/9/3

Y1 - 1998/9/3

N2 - 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.

AB - 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.

M3 - Article

VL - 102

SP - 7044

EP - 7049

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 36

ER -

Clydesdale G, Roberts KJ, Telfer GB, Saunders VR, Pugh D, Jackson RA et al. Prediction of the polar morphology of sodium chlorate using a surface-specific attachment energy model. Journal of Physical Chemistry B. 1998 Sep 3;102(36):7044-7049.