A direct approach to calculate the phonon dispersion curves in poly(para-phenylene vinylene, PPV) by using a parameterized tight-binding force constant method is presented. The calculated phonon dispersion curves for the first time show a pronounced soft mode in responding to a specific twisted structure in PPV, in very good agreement with experiments. A torsion angle of 22° is predicted in PPV chain, consistent with experimental data in oligomers.
|Number of pages||2|
|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