Figure 5 | Scientific Reports

Figure 5

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 5

PBE QTAIM molecular graphs for (a) o-CH3NH3PbI3 (T ≈ 100 K)31 and (b) o-CD3ND3PbI3 (T ≈ 10 K)32. The values shown are the delocalization indices δ for various atomic pairs. Bond paths are shown as solid and dotted lines in atom colour and (3, −1) bond critical points as tiny green spheres. Atoms are illustrated as large spheres, with iodine: purple; carbon: dark-grey; nitrogen: deep-blue; and hydrogen: white-grey. Numbers in various colors refer the type of bonding interactions that discriminate from one another.

Back to article page