fig1
Figure 1. (A) The secondary building unit in CFA-Zn with hydrogen atoms and acetate omitted. The orange and light blue benzene rings represent crystallographically different ligands; (B and C) Spatial distribution of the (B) VBM and (C) CBM of the ground state in the MOF single cell with the isosurface value of 0.003 e Å-3. The yellow bubbles and green bubbles represent the electron clouds[10].
