Biomedical Engineering Reference
In-Depth Information
Figure 7.8
The ECD in a plane bisecting the pristine (9,0) CNT with (a) the
total bonding iso-surface, (b) the sp
2
iso-surface, (c) along with
the sp
2
iso-surface with one H atom adsorbed, (d) with two H
atoms adsorbed, (e) with three H atoms adsorbed in the 3(P)
configuration, and (f) with three H atoms adsorbed in the 3(R)
configuration.
In the case of the (6,6) nanotube (Fig. 7.7), the iso-surfaces
show evidence of changes in hybridization, appearing as missing
dumbbell-shaped bonds between carbon atoms. This highlights
the position of sp
3
bonds, which (irrespective of the number and
configuration of the adsorbates) remain localized within one nearest
neighbor of the adsorption sites. Figure 7.7 also shows that overall
cylindrical shape of the (6,6) nanotubes was perturbed very little
by the addition of the hydrogen atoms. The (9,0) nanotube however,
