Figure 1
From: Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction
(a) The predicted reconstructions of the NaCl(100) surface. The chlorine atoms are shown in green, sodium atoms — in light blue. The surface atoms of chlorine and sodium are shown in orange and blue, respectively. (b) Surface energy as a function of µCl. (c) The enlarged region for the µCl range from −1.8 eV to −1.9 eV. (d) Convex hull diagram, where solid circles indicate thermodynamically stable reconstructions; the colors of the circles correspond to the colors of the lines in (b). (e) Phase diagram of the NaCl(100) surface. The experimental conditions of the heteroepitaxial growth of the (100) surface on various substrates are taken from refs10,11,19,20,22,52 and represented by various white shapes.
