Research Article
Nuclear Magnetic Resonance Parameters of Pure and Diborinin-Doped (6,0) Single-Walled Zigzag BNNT: DFT Study
Table 3
The
and
parameters of the (c) model of DBD-BNNT.
| (ppm) | (ppm) |
11B | Pure | DBD-BNNT |
15N | Pure | DBD-BNNT |
11B | Pure | DBD-BNNT |
15N | Pure | DBD-BNNT |
| layer 1 | | | | | | layer 1 | | | | | | B1 | 70.5 | 68.6 | N1 | 147.5 | 143.3 | B1 | 44.5 | 46.2 | N1 | 95 | 93.2 | B2 | 65.1 | N2 | 137.6 | B2 | 63.0 | N2 | 102.9 | B3 | 68.6 | N3 | 130.3 | B3 | 48.8 | N3 | 129.6 | B4 | 69.5 | N4 | 148.0 | B4 | 46.4 | N4 | 92.8 | B5 | 70.1 | N5 | 148.4 | B5 | 45.8 | N5 | 92.5 | B6 | 69.1 | N6 | 147.8 | B6 | 47.5 | N6 | 92.4 | layer 2 | | | | | | layer 2 | | | | | | B7 | 69 | 68.5 | N7 | 114 | 98.2 | B7 | 40.5 | 39.7 | N7 | 187 | 211.8 | B8 | — | N8 | — | B8 | — | N8 | — | B9 | — | N9 | 86.3 | B9 | — | N9 | 184.3 | B10 | 67.9 | N10 | 110.6 | B10 | 39.0 | N10 | 184.0 | B11 | 67.9 | N11 | 111.7 | B11 | 41.1 | N11 | 190.3 | B12 | 67.9 | N12 | 113.6 | B12 | 42.1 | N12 | 185.5 | layer 3 | | | | | | layer 3 | | | | | | B13 | 69.5 | 66.3 | N13 | 111 | 108.0 | B13 | 43 | 64.1 | N13 | 195.5 | 205.6 | B14 | — | N14 | — | B14 | — | N14 | — | B15 | 56.6 | N15 | — | B15 | 89.9 | N15 | — | B16 | 70.3 | N16 | 84.8 | B16 | 43.8 | N16 | 243.9 | B17 | 68.8 | N17 | 112.3 | B17 | 43.8 | N17 | 196.5 | B18 | 69.2 | N18 | 111.4 | B18 | 43.0 | N18 | 195.9 | layer 4 | | | | | | layer 4 | | | | | | B19 | 64 | 65.0 | N19 | 75 | 67.9 | B19 | 60 | 58.3 | N19 | 241.5 | 276.7 | B20 | 69.8 | N20 | 45.9 | B20 | 60.0 | N20 | 256.6 | B21 | 66.0 | N21 | 65.8 | B21 | 55.4 | N21 | 273.4 | B22 | 66.0 | N22 | 70.7 | B22 | 59.5 | N22 | 247.9 | B23 | 64.5 | N23 | 73.8 | B23 | 58.1 | N23 | 244.5 | B24 | 64.9 | N24 | 70.4 | B24 | 58.1 | N24 | 247.4 |
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