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Surface configurations of ionic crystals Reid, Alex. James


We examine the surface configurations of sodium and cesium chloride using a simplified Born-Mayer-Huggins Interaction potential which neglects van der Waals forces and polarization. Displacements of the outer five layers normal to the {100} and {110} faces of sodium and cesium chloride respectively are considered. We adopt the procedure of determining the total force exerted by the planes of charge on an ion in a given plane as a function of their displacements and equate it to zero. Systems of simultaneous equations are thus arrived at and are solved by an iteration procedure. Two separate cases are considered: 1) nearest neighbor interaction only, and 2) second neighbor interaction. The effect of a free boundary on the variations in interionic spacings of the surface ions is found to decrease rapidly with increasing depth in the range considered. Both contraction and expansion of the surface layers is observed, and the configurations are found to depend highly on the form of the interaction potential.

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