Nuclear Magnetic Resonance Parameters of Pure and Diborinin-Doped (6,0) Single-Walled Zigzag BNNT: DFT Study

Figure 2

Optimized bond lengths (Å) at B3LYP/6-311G** level; (a) pure model, (b) and (c) diborinin-doped models.

(a)

(b)

(c)