MOLECULAR MODELLING STUDY
OF HYDROGEN STORAGE IN (5,5) NANOTUBE BUNDLES
H. Dodziuk, G. Dolgonos
Institute of Physical Chemistry, 01-224 Warsaw, Kasprzaka 44, Poland

Hydrogen storage was proposed as one of the most promising
applications of carbon nanotubes [1]. Our earlier molecular mechanics
and molecular dynamics studies of single (5,5)-, (9,0)- and
(7,3)nanotubes composed of 220 carbon atoms with varying amount of
H[2]and to a bundle of seven such nanotubes with 655 H[2] [2]
modelling physisorption showed that (a) 11 or 12 H[2] molecules reside
inside the nanotubes. (b) Concentric rings of H[2 ]formed around the
(5,5)nanotube (left image) are stable only to approximately 10 K
whereas for the bundle they are preserved up to 100 K (right image).
As shown by preliminary results for the bundle with some distances
fixed, this temperature is higher than 150 K. At present, the study of
larger nanotube bundles is in progress.
[image002.gif] [image004.gif]
1. A.C. Dillon, K. M. Jones, T.A. Bekkedahl, C. H. Kiang, D. S. Bethune, M.
J. Heben, Nature, 1997, 386, 377. 2. H. Dodziuk, G. Dolgonos, Chem. Phys.
Lett., 2002, 356, 79

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