First-Principle Molecular-Dynamics Study of Hydrogen and Aluminium Nanowires in Carbon Nanotubes

Abstract:

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In this study, we investigated the effect of aluminum species on hydrogen adsorption on carbon nanotube (CNT). This hydrogen absorption mechanism has been clarified by potential energy analysis and molecular-dynamics simulations. There were potential barriers in both reactions, absorption and dissociation of hydrogen on the surface of CNT. These activation energies were, however, certainly decreased by aluminum species. Furthermore, chemical and physical properties of the electronic structures were analyzed by kinetic energy density, tension density, and stress tensor density.

Info:

Periodical:

Materials Science Forum (Volumes 539-543)

Main Theme:

Edited by:

T. Chandra, K. Tsuzaki, M. Militzer , C. Ravindran

Pages:

1409-1414

DOI:

10.4028/www.scientific.net/MSF.539-543.1409

Citation:

K. Doi et al., "First-Principle Molecular-Dynamics Study of Hydrogen and Aluminium Nanowires in Carbon Nanotubes", Materials Science Forum, Vols. 539-543, pp. 1409-1414, 2007

Online since:

March 2007

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Price:

$35.00

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