Table 1 Predicted energy per atom in unit cell, cell parameter values, and carbon-carbon distances for graphene and chair-like and boat-like graphane, respectively[60]
Graphene | G-chair | G-boat | ||
---|---|---|---|---|
Energy (Ha) (1 Ha = 27.211 eV) | -304.68 | -309.41 | -309.38 | |
Lattice parameters: | a (Ǻ) | 2.465 | 2.540 | 4.346 |
b (Ǻ) | 2.465 | 2.540 | 2.509 | |
γ (。) | 120 | 120 | 90 | |
C-C bond length (Ả) | 1.423 | 1.537 | 1.581, 1.537 |