Research Article
Nuclear Magnetic Resonance Parameters of Pure and Diborinin-Doped (6,0) Single-Walled Zigzag BNNT: DFT Study
Table 1
B3LYP/6-311G** calculated properties of pure and diborinin-doped ((b) and (c) models) of BNNT.
| | Systems | HOMO (eV) | LUMO (eV) | (eV) | (eV) | Dipole moment (Debye) | Energy (keV) |
| | Pure (a) | −6.86 | −1.99 |
4.87
|
4.42
|
7.47
| −52.2 | | DBD-BNNT (b) | −5.93 | −3.28 |
2.64
|
4.61
|
9.28
| −51.2 | | DBD-BNNT (c) | −5.99 | −3.15 |
2.83
|
4.57
|
6.98
| −51.2 |
|
|
