Figure 1
DFT calculation of bulk Sb and the (111) surface of Sb: (a) The interplanar distance along the [111] direction for bulk Sb. The interplanar distance alternates between 2.31 and 1.54 Å. (b) Left panel: Sb(111) structure after the DFT geometry optimization; right panel: high-resolution transmission electron microscopy image of Sb(111). (c) The interplanar distance along the [111] direction for (111) terminated Sb. The model is terminated by a bilayer and dangling van der Waals bonds. At the two surfaces (far left and right) the interplanar distance deviate slightly from the bulk-like interplanar distances, which is highlighted by the horizontal dashed blue lines. Away from the surfaces, the bulk-like interplanar distances are observed.
