Fig. 4. Band-decomposed electron densities of ZnO–NF nanohybrids. (a) VBM of NH for the lowest energy binding conformation of NF on the nonpolar zig-zag surface of the ZnO wurtzite structure. (b) CBM of NH for the lowest energy binding conformation of NF on the nonpolar zig-zag surface of the ZnO wurtzite structure. (c) HOMO of NH for the lowest energy binding conformation of NF on the (ZnO)12 nanocluster. (d) LUMO of NH for the lowest energy binding conformation of NF on the (ZnO)12 nanocluster.
