Figure 3

Structural carbon membrane models considered in DMol3 geometry optimization calculations. (a) Graphene, having two atoms per unit cell; (b) graphane boat-like, with four carbon atoms and four hydrogen atoms per unit cell; (c) graphane chair-like, with four (two C and two H) atoms per unit cell. The dashed lines indicate the corresponding unit cell. (a) and (b) refer to the lattice parameters [60].