Vibrational properties of PPP and PPV

We present, in this work, our preliminary results for the structural properties and the vibrational modes for the poly- para-phenylene (PPP), for the poly- para-phenylene-vinylene (PPV), and for their respective oligomers. The calculations were done by using the Density Functional Theory within the...

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Bibliographic Details
Published in:Materials Science & Engineering C 2004-11, Vol.24 (5), p.601-605
Main Authors: de Sousa, R.L., Alves, J.L.A., Leite Alves, H.W.
Format: Article
Language:English
Subjects:
Lattice dynamics
Phonon dispersion
Polymers
Pseudopotentials
Vibrational modes
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Summary:We present, in this work, our preliminary results for the structural properties and the vibrational modes for the poly- para-phenylene (PPP), for the poly- para-phenylene-vinylene (PPV), and for their respective oligomers. The calculations were done by using the Density Functional Theory within the local density approximation (LDA), plane-wave description of the wave functions and the pseudopotential method, conjugated with the Unrestricted Hartree–Fock method, double-zeta basis set description of wave functions. Our results agree well (within 3% of error) with the available experimental data, whenever this comparison is possible. Based on our calculations, we show interesting aspects concerning their vibrational modes: The longitudinal acoustic modes stretches the π bonds (mainly in the vinyl group), while the transversal acoustic ones leads only to their torsion.
ISSN:0928-4931
1873-0191
DOI:10.1016/j.msec.2004.08.049