Figure 3.

Optimized structures of (A) Li@PP-BNNS, (B) Na@PP-BNNS, (C) Be@PP-BNNS, (D) Mg@PP-BNNS, (E) Li⁺@PP-BNNS, (F) Na⁺@PP-BNNS, (G) Be²⁺@PP-BNNS, (H) Mg²⁺@PP-BNNS, and (I) PP-BNNS complexes. It shows the arrangement of the metal atoms and/or ions, the PP, and the BNNS after optimization. It also shows the distortion in the planarity of the BNNS when it has been functionalized with PP and doped with metal ions (E–H). The degree of the distortion increases as the size of the metal ions increases.