Table 1 The binding energy , the increasing rate of lattice constant relative to grapheme ϵrare = (a-a Graphene)/(a Graphene), the energy gain of the ferromagnetic state E M = E FM - E NM, the total magnetic moment m total, the carbon atomic magnetic moment , and the electronic property for each semi-hydrogenated sheet
E b(eV/H) | ε rate (%) | E M(meV/C a ) | m total (μ B ) | (μ B ) | Property | |
---|---|---|---|---|---|---|
Graphone | -0.63 | 2.75 | -271 | 4.00 | 0.79 | Semiconductor (0.4 eV) |
H-BC3 | -1.53 | 6.59 | -51 | 1.00 | 0.31 | Half-metal (1.18 eV) |
H-BC5 | -1.10 | 4.47 | -47 | 1.00 | 0.31 | Half-metal (1.12 eV) |
H-BC7 | -0.94 | 4.11 | -84 | 2.00 | 0.34/0.72 | Half-metal (1.50 eV) |
B-doped graphone | -0.67 | 2.96 | -221 | 14.00 | 0.35/0.78 | Half-metal (2.25 eV) |