1. Hindered rotation of H2 adsorbed interstitially in nanotube bundles
- Author
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Kostov, M. K., Cheng, H., Herman, R. M., Cole, M. W., and Lewis, J. C.
- Subjects
Condensed Matter - Materials Science - Abstract
A theoretical study on the rotational dynamics of H2 molecules trapped in the interstitial channels (ICs) of a carbon nanotube bundle is presented. The potential used in this study is modeled as a sum of atom-atom (C-H) van der Waals interactions and electrostatic interactions of the molecule with the surrounding nanotubes.The rotational energy spectra is calculated using a product wave function, where the coupling between translational and rotational modes is treated in a mean-field manner . Molecular dynamics (MD) simulation study was performed for estimating the hydrogen rotational barrier. Both theoretical calculations and simulation results reveal the existence of a large rotational barrier (~ 40 meV). The consequences of this rotational barrier for the rotational energy levels are worked out in detail., Comment: 21 pages, 3 figures, 1 table, accepted for publication in the Journal of Chemical Physics
- Published
- 2001
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