| Autor: |
Kostov, M. K., Cheng, H., Herman, R. M., Cole, M. W., Lewis, J. C. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 1/22/2002, Vol. 116 Issue 4, p1720, 5p, 2 Black and White Photographs, 1 Chart, 1 Graph |
| Abstrakt: |
A theoretical study of the rotational dynamics of H[sub 2] molecules trapped in the interstitial channels 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. A molecular dynamics 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. © 2002 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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