Research Article
Influence of Pyrazine Ring Doping on the 15N and 11B NMR and Electronic Structure Parameters in Zigzag Boron Nitride Nanotube: A DFT Study
Table 2
Optimized bond lengths (Å) and bond angles (°) for the perfect (in bracket) and PD-BNNT models (b) at B3LYP/6-311G** level.
| Bonds | Length () | Bonds | Length () | Bonds | Length () | Bonds | Angle (°) | Bonds | Angle (°) |
| B41–N44 | 1.45 1.45 | B42–n4 | 1.44 1.45 | B43–N41 | 1.45 1.45 | c2–n1–c6 | 113 118 | B23–c6–c5 | 119 118 | B41–N33 | 1.45 1.45 | B42–N42 | 1.45 1.45 | c5–N31 | 1.42 1.46 | c3–c2–n1 | 117 118 | c5–N31–B43 | 119 118 | B41–N43 | 1.45 1.45 | c3–n4 | 1.43 1.46 | B34–N31 | 1.46 1.46 | c2–c3–n4 | 120 120 | c3–n4–B42 | 119 118 | B31–N33 | 1.46 1.46 | c5–n4 | 1.43 1.46 | c5–c6 | 1.35 1.45 | c3–n4–c5 | 109 111 | c5–n4–B42 | 119 118 | c3–N33 | 1.42 1.46 | c2–c3 | 1.35 1.45 | c6–B23 | 1.54 1.46 | n4–c5–c6 | 120 120 | B41–N33–c3 | 119 118 | B31–N24 | 1.44 1.46 | c2–n1 | 1.44 1.46 | B23–N11 | 1.43 1.45 | c5–c6–n1 | 117 118 | c3–N33–B31 | 115 111 | B21–N24 | 1.45 1.45 | n1–N12 | 1.42 1.45 | B23–N21 | 1.45 1.45 | B23–c6–n1 | 116 110 | c5–N31–B34 | 115 111 | B21–N13 | 1.43 1.45 | C6–n1 | 1.44 1.46 | B13–N11 | 1.46 1.46 | B21–c2–n1 | 116 110 | N24–B21–c2 | 117 118 | c2–B21 | 1.54 1.45 | B12–N12 | 1.46 1.46 | B14–N11 | 1.46 1.46 | B21–c2–c3 | 119 118 | c6–B23–N21 | 117 118 | B11–N13 | 1.46 1.46 | B13–N12 | 1.46 1.46 | B34–N21 | 1.44 1.46 | n4–c5–N31 | 116 118 | c6–B23–N11 | 119 120 | B12–N13 | 1.46 1.46 | B43–N42 | 1.45 1.45 | B14–N16 | 1.46 1.46 | N33–c3–n4 | 116 118 | c2–B21–N13 | 119 120 | B42–N43 | 1.45 1.45 | B43–N31 | 1.45 1.45 | B15–N16 | 1.46 1.46 | c6–c5–N31 | 121 120 | c2–c3–N33 | 121 120 |
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