Table 1 Calculated functionalization energies, exchange energies, and magnetic moments of the metal-functionalized g-C3N4 nanotubes
Ti | Cr | Mn | Fe | Co | Ni | W | |
---|---|---|---|---|---|---|---|
E f (eV) | 0.14 | 3.19 | 0.57 | 1.73 | 2.69 | 2.11 | 4.05 |
E exch (meV)/pair | 95 | -98 | -7 | 4 | -21 | 0 | 180 |
Moment (μB/M) | 2.88 | - | - | - | - | - | 3.82 |