The Surface Structure of CaF2; A Comparison of Techniques

A nano-crystal of CaF2, consisting of 3645 ions, was simulated at 300 K for 110 ps using molecular dynamics. After this time, the structures of non-dipolar {111} and dipolar {200} surfaces showed features which were comparable to simulations carried out with a 2D energy minimisation code. Of particular interest was the similarity between defects that appeared on the {200} surface in the MD simulation and the lowest energy configurations determined in the static simulation.