15 Molecular Theory of Graphene
269
Fig. 15.7 Equilibrium structures (left) and N DA image maps (right) of the graphene polyhydrides
related to the initial stage of the basal-plane hydrogenation. HKs denote hydrides with K hydrogen
atoms deposited on the fixed membrane basal plane [60]. Framing hydrogen atoms are not shown
to simplify the structure image presentation
After deposition of hydrogen atom on basal atom 13, the N DA map has revealed
carbon atom 46 for the next deposition (see H1 N DA map in Fig. 15.7). The LTE
criterion favours the down position for the second hydrogen on this atom so that
we obtain structure H2 shown in Fig. 15.7. The second atom deposition highlights
next targeting carbon atom 3 (see N DA map of H2 hydride), the third adsorbed hydrogen atom activates target atom 60, the fourth does the same for atom 17, and so
forth. Checking up and down depositions in view of the LTE criterion, a choice of
the best configuration can be performed and the corresponding equilibrium structures for a selected set of the (5, 5) NGr polyhydrides from H1 to H11 are shown in
Fig. 15.7. The structure obtained at the end of the 44th step is shown in Fig. 15.8a.
It is perfectly regular, including framing hydrogen atoms, thus presenting a computationally synthesized fully saturated chairlike (5, 5) nanographane (NGra) that
is in full accordance with the experimental observation of the graphane crystalline
structure [61].
269
Fig. 15.7 Equilibrium structures (left) and N DA image maps (right) of the graphene polyhydrides
related to the initial stage of the basal-plane hydrogenation. HKs denote hydrides with K hydrogen
atoms deposited on the fixed membrane basal plane [60]. Framing hydrogen atoms are not shown
to simplify the structure image presentation
After deposition of hydrogen atom on basal atom 13, the N DA map has revealed
carbon atom 46 for the next deposition (see H1 N DA map in Fig. 15.7). The LTE
criterion favours the down position for the second hydrogen on this atom so that
we obtain structure H2 shown in Fig. 15.7. The second atom deposition highlights
next targeting carbon atom 3 (see N DA map of H2 hydride), the third adsorbed hydrogen atom activates target atom 60, the fourth does the same for atom 17, and so
forth. Checking up and down depositions in view of the LTE criterion, a choice of
the best configuration can be performed and the corresponding equilibrium structures for a selected set of the (5, 5) NGr polyhydrides from H1 to H11 are shown in
Fig. 15.7. The structure obtained at the end of the 44th step is shown in Fig. 15.8a.
It is perfectly regular, including framing hydrogen atoms, thus presenting a computationally synthesized fully saturated chairlike (5, 5) nanographane (NGra) that
is in full accordance with the experimental observation of the graphane crystalline
structure [61].