Biomedical Engineering Reference
In-Depth Information
Although the results in Table 7.1 have been designed to describe
exohedral chemisorption, the model and parameterization technique
described here is equally applicable to endohedral chemisorption,
or combined exohedral-endohedral systems. This would, of course,
require reparameterization. At this point it is also important to
point out that of these values should be calculated using the same
computational method and convergence criteria, to reduce the
chance of spurious errors resulting from purely computational
differences. Although the parameters listed here may be used
directly by any interested party; they should not be mixed with those
obtained using alternatively computational techniques.
7.4.1
Gas Coverage and Patterning
Figure 7.12
Relative stability of the four different hydrogen adsorption
patterns shown in Fig. 11a-d. The results for zigzag CNTs
are shown using the open symbols and results for armchair
nanotubes with solid symbols. The adsorption percentage
corresponds to the fraction of hydrogen coverage Θ. Reproduced
with permission from Ref. [60]; copyright Wiley, 2006.
Using the model given in Eq. (7.12) and the parameterization for H
provided in Table 7.1, four different adsorption patterns have been
chosen as examples of the type of results that may be obtained. The
