15 Molecular Theory of Graphene
275
Fig. 15.12 C–C bond length distribution for the carbon skeletons of the pristine (5, 5) NGr
molecule (gray filled region); canopy-like (dark triangles); and basket-like (gray balls) fixed membranes [60]
Answer 6 Electron correlation of graphene is strongly influenced by mechanical
deformation.
Deformation of graphene is tightly connected with the odd electron correlation
since it concerns changing the interatomic distances. As we saw, the latter are very
important regulators of the correlation extent thus increasing it when the distances
grow. Obviously, strengthening of the electron correlation results in the growths of
the number of effectively unpaired electrons N D as it was shown in Fig. 15.1.
The deformation might be either static or dynamic. The former is caused by the
deformation of the carbon skeleton of the graphene molecule due to chemical modification. The C–C bonds stretching occurred in this case can be highlighted when
comparing the carbon skeletons of the pristine (5, 5) NGr molecule and those of the
canopy-like and basket-like ones subjected to the one-side hydrogen adsorption on
either fixed or free standing membrane, respectively [60]. Figure 15.12 presents the
views of the skeletons alongside with the distribution of their C–C bond lengths.
As seen in the figure, the C–C bonds of both deformed skeletons are elongated,
whilst the summary elongation for the basket-like skeleton is evidently bigger than
that one for the canopy-like one. The elongation is restricted by the bond length of
1.53 Å, which is dictated by the sp 3 configuration of carbon atoms due to hydrogenation. Naturally, the accumulated deformation may cause some bonds breaking,
which occurs for bond 2 of the basket-like skeleton. As a whole, changes in the
C–C bond lengths presented in Fig. 15.12 result in decreasing magnetic constant J
by the absolute value from −1.43 kcal/mole for the pristine (5, 5) NGr to −0.83
and −0.59 kcal/mole for the canopy-like and basket-like skeletons. Simultaneously,
275
Fig. 15.12 C–C bond length distribution for the carbon skeletons of the pristine (5, 5) NGr
molecule (gray filled region); canopy-like (dark triangles); and basket-like (gray balls) fixed membranes [60]
Answer 6 Electron correlation of graphene is strongly influenced by mechanical
deformation.
Deformation of graphene is tightly connected with the odd electron correlation
since it concerns changing the interatomic distances. As we saw, the latter are very
important regulators of the correlation extent thus increasing it when the distances
grow. Obviously, strengthening of the electron correlation results in the growths of
the number of effectively unpaired electrons N D as it was shown in Fig. 15.1.
The deformation might be either static or dynamic. The former is caused by the
deformation of the carbon skeleton of the graphene molecule due to chemical modification. The C–C bonds stretching occurred in this case can be highlighted when
comparing the carbon skeletons of the pristine (5, 5) NGr molecule and those of the
canopy-like and basket-like ones subjected to the one-side hydrogen adsorption on
either fixed or free standing membrane, respectively [60]. Figure 15.12 presents the
views of the skeletons alongside with the distribution of their C–C bond lengths.
As seen in the figure, the C–C bonds of both deformed skeletons are elongated,
whilst the summary elongation for the basket-like skeleton is evidently bigger than
that one for the canopy-like one. The elongation is restricted by the bond length of
1.53 Å, which is dictated by the sp 3 configuration of carbon atoms due to hydrogenation. Naturally, the accumulated deformation may cause some bonds breaking,
which occurs for bond 2 of the basket-like skeleton. As a whole, changes in the
C–C bond lengths presented in Fig. 15.12 result in decreasing magnetic constant J
by the absolute value from −1.43 kcal/mole for the pristine (5, 5) NGr to −0.83
and −0.59 kcal/mole for the canopy-like and basket-like skeletons. Simultaneously,