Dynamics of sodium-doped polyacetylene
Dianoux, A. J. ; Kneller, G. R. ; Sauvajol, J. L. ; Smith, J. C.
College Park, Md. : American Institute of Physics (AIP)
Published 1994
College Park, Md. : American Institute of Physics (AIP)
Published 1994
| ISSN: |
1089-7690
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|---|---|
| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
The low-frequency dynamics (〈20 meV) of pure and sodium-doped trans polyacetylene are investigated using a combination of incoherent neutron scattering spectroscopy and molecular dynamics simulations. The simulations are performed using a molecular mechanics potential function and including explicitly the three-dimensional crystal environments of the molecules. Both the experiments and the simulations indicate that doping results in a marked change in the vibrational density of states of the polyene chains in the direction perpendicular to the chain axes, a broad minimum appearing at ∼16 meV. This spectral region is dominated by intramolecular torsional displacements. The results also suggest that the mean-square displacements of the polyacetylene atoms become more isotropic on doping. The contributions of various rigid-body motions to the simulation-derived mean-square displacements and vibrations are described.
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| Type of Medium: |
Electronic Resource
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| URL: |