TY - JOUR
T1 - Torsional structure in poly(para-phenylene vinylene)
AU - Fu, R. T.
AU - Sluiter, M.
AU - Wu, C. Q.
AU - Sun, X.
AU - Kawazoe, Y.
N1 - Funding Information:
* The corresponding author, furtQfudan.ac.cn This work was supported by National Natural Science Foundation of China and Proj. 863. The authors are grateful to the continuous support of the HITAC S-3800/380 supercomputing system by the Information Science Group, IMR, Tohoku University.
PY - 1999/5
Y1 - 1999/5
N2 - 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.
AB - 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.
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U2 - 10.1016/S0379-6779(98)00828-5
DO - 10.1016/S0379-6779(98)00828-5
M3 - Conference article
AN - SCOPUS:0032597277
SN - 0379-6779
VL - 101
SP - 304
EP - 305
JO - Synthetic Metals
JF - Synthetic Metals
IS - 1
T2 - Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98)
Y2 - 12 July 1998 through 18 July 1998
ER -