Figure 7 | Scientific Reports

Figure 7

From: Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor

Figure 7

PBE level sign(λ2) × ρ vs. RDG (left) and isosurface (right) NCI plots, showing the presence of various noncovalent bonding interactions between the perovskite host and guest (MA/d6-MA) species in (a) o-CD3ND3PbI3 (neutron diffration geometry, 10 K) and (b) o-CH3NH3PbI3 (DFT-D3 geometry). Atom type is shown. The coloring scheme in sign(λ2) × ρ vs. RDG was chosen to assist in distinguishing the amplitude of the electron density corresponding to different types of interactions. The isosurfaces on the right are colored such that blue, cyan, and green isosurfaces represent very strong, strong, and medium-to-weakly bound interactions, respectively, whereas those colored in red represent repulsive interactions. Bond- and ring-critical points in (b) are shown as tiny spheres in blue and red, respectively, whereas bond paths are shown as solid lines in purple.

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