Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
101 (1994), S. 634-644
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.468119
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