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

Table 4

The average deviations of (b) model (and (c) model in brackets) for CS^𝐼 and CS^𝐴 of ¹¹B and ¹⁵N in N-tip and B-tip of DBD-BNNT.

	CS^𝐼		CS^𝐴
	^11B	^15N	^11B	^15N
Layer 1 (N-Tip)	0.13 [−2.00]	−7.82 [−4.93]	5.47 [5.12]	8.68 [5.56]
Layer 2	−1.075 [−0.95]	−13.24 [−10.42]	1.1 [−0.025]	10.72 [4.18]
Layer 3	−1.16 [−3.26]	−8.85 [−6.87]	6.74 [13.92]	19.25 [14.97]
Layer 4 (B-Tip)	0.05 [2.03]	−7.1 [−9.25]	−0.33 [−1.77]	10.32 [16.25]