Figure 2
From: First-principles investigation on the segregation of Pd at LaFe1-xPd x O3-y surfaces
Simplified 2D tables that represent complicated structures of perovskite surfaces containing Pd n ( n =1 and 2). Groups I to III are for the geometries with no VO, one VO, and two VOs, respectively. The atomic configurations for each group, which are schematically represented by the table of panel (a), are indicated by the ball and stick model. The uncapping unit cell is indicated by the black line as seen in Figure 1. The rows containing Fe (Pd) in each table represent FeO2 (PdO2) layers, and the vertical lines represent O atoms in FeO2 (PdO2) layers. The horizontal lines represent O atoms in LaO layers (La atoms are not explicitly shown). The absence of vertical (horizontal) lines means VO forming at the surface (subsurface) site. The calculated difference in energy (in eV) for each panel relative to the total energy of the surface in panel (a) is also listed.