Thermodynamic study of reconstructed crystal surfaces.

We study the surface structure of the (111) dipolar face of LiF and calculate the thermal contribution to the surface energy at the Hartree-Fock level. The surface free energy at 0 K of the Li and F terminated (111) faces are 0.767 and 0.698 J/m2, respectively while at 298 K, are 0.663 (Li terminated) and 0.612 (F terminated) J/m2.152