Structure, stability and morphology of stoichiometric ceria crystallites

The atomistic structure of an extensive set of ceria surfaces are predicted using four different inter-atomic potential models. The dependence of the results on the parameters is discussed in detail. For example, we find that while absolute surface energies vary considerably, relative energies do not. As such, an octahedral crystallite morphology can be predicted with confidence. However, for one model the predicted surface ion relaxations are large and very different compared to those of the other three models. This is due, in part, to the difficulties of applying shell model parameters derived from bulk calculations to surface studies.