Table 1 Energy of spin-polarized configurations. The relative energy (in unit of meV) of ferromagnetic spin coupling for all electrons (FM) and anti-parallel spin orientation between the two edges (AFM) configurations to the no spin polarization (NM) configurations
Relative energy (meV) | H | F | OH | O1 | O2 |
|---|---|---|---|---|---|
E FM−E NM | –7.51 | –6.91 | –9.06 | 0 | –13.17 |
E AFM−E NM | –8.08 | –7.40 | –9.70 | 0 | –0.07 |