Abstract
Preferential adsorption takes place at the step ledge between adjacent crystal faces, which usually serve as active sites for breaking chemical bonds. In this paper, we present a structural model to interpret the habit modification of single crystals in terms of the step geometries relationship between crystal faces. A new series of high index faces parallel to the ledge between adjacent facets can be explicitly determined from the presence of the symmetry operators in the space group. The relative stability of these new faces undergoes a faceting transition, driven by the adsorbate-induced changes of the step configuration. Combined with the chemical bond-geometric approach, our predictions accurately reproduce the tapering evolutions of KDP crystals in the present of metallic ions. The current work provides a new insight on how changes affecting elementary steps on one face are translated into the emergence of a new crystallographic face.
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