Biomedical Engineering Reference
In-Depth Information
1.6
Conclusions
The wide variety of results and data, sometimes affected by
dispersion, make the drawing of a general scenario quite difficult. In
any case, it must be evidenced that atomistic modeling,
total
energy calculations, etc. play a fundamental role with increasing
importance in the definition of the critical phenomena and the
scientific aspects involved in this difficult matter. Besides being
fundamental supports to interpret experimental data concerning,
for instance, the interaction of gaseous species with doped carbon
nanostructures, atomistic simulation and total energy calculations
quite often have revealed unexpected phenomena that have driven
the experimentalists for problem solving of various nature. Thanks
to these techniques, for instance, a general consensus has been
reached concerning the unsuitability of pure carbon nanostructures
for hydrogen storage, independently on the specific allotropic
form examined. Moreover,
ab initio
total energy calculations have
revealed to be practically essential in case of impurities, doping,
chemisorption, and sensoring due to the inherent complexity of the
samples and processes involved.
ab initio
References
1. Albesa, A. G., Fertitta, E. A., and Vicente, J. L. (2010). Comparative study
of methane adsorption on single-walled carbon nanotubes.
Langmuir
,
, 786.
2. Ang, P., Chen, W., Wee, A., and Loh, K. (2008). Solution-gated epitaxial
graphene as pH sensor.
26
, 14392.
3. Arellano, J. S., Molina, L. M., Rubio, A., and Alonso, J. (2000). Density
funtional study of adsorption of molecular hydrogen on graphene
layers.
J
.
Amer
.
Chem
.
Soc
.,
130
, 8114.
4. Arellano, J. S., Molina, L. M., Rubio, A., Lopez, M., and Alonso,
J
.
Chem
.
Phys
.,
112
J. A.,
(2002). Interaction of molecular and atomic hydrogen with (5,5) and
(6,6) single-wall carbon nanotubes.
, 2281.
5. Bachelet, G. B., Hamann, D. R., and Schlüter, M. (1982). Pseudopotentials
that work: from H to Pu.
J
.
Chemical Phys
.,
117
, 4199.
6. Bagolini, L., Gala, F., and Zollo, G. (n.d.). Methane cracking on single-
wall carbon nanotubes studied by semi-empirical tight binding
simulations.
Phys
.
Rev
.
B
,
26
