Abstract
By an ab initio calculation based on the local density approximation of density-functional theory, the force constants up to the fifth nearest-neighbor carbon-hydrogen unit are determined to obtain the in-plane and out-of-plane phonon spectrum of trans-polyacetylene. The calculated phonon frequencies at the Γ point coincide well with that of the observed infrared and Raman spectra of trans-polyacetylene. It is shown that the coupling between vibrations along different directions in the plane is crucial to obtain correctly the dispersion curves of acoustic phonons.
Original language | English |
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Pages (from-to) | 314-315 |
Number of pages | 2 |
Journal | Synthetic Metals |
Volume | 101 |
Issue number | 1 |
DOIs | |
Publication status | Published - 1999 May |
Event | Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98) - Montpellier Duration: 1998 Jul 12 → 1998 Jul 18 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys
- Materials Chemistry