Influence of Pyrazine Ring Doping on the ¹⁵N and ¹¹B NMR and Electronic Structure Parameters in Zigzag Boron Nitride Nanotube: A DFT Study

Figure 3

HOMO and LUMO orbitals for different models of the BNNTs: (a) perfect model, (b), (c), and (d) pyrazine-doped models.

(a)  

(b)

(c)

(d)