Table 2 The relative energies Er (eV) and total magnetic moments M (μ B ) of optimized configurations with a BN-pair missing at specific positions
From: Investigations of Vacancy Structures Related to Their Growth in h-BN Sheet
Missing number | 1 corner-1 | 2 face-1 | 3 face-2 | 4 face-3 | 5 face-4 | 6 corner-2 |
|---|---|---|---|---|---|---|
Er (eV) | 3.90 | 0.68 | 0.33 | 0.00 | 0.52 | 2.18 |
M (μ B ) | 12 | 10 | 10 | 8 | 10 | 12 |