Phonon dispersion and heat capacity in polyfuran

[Display omitted] ► Dispersion curves of polyfuran, an important conducting polymer, are reported. ► IR and Raman spectra fully interpreted. ► Regions of high density-of-states and repulsive and crossing nature of dispersion curves are discussed. ► Variation of heat capacity as a function of tempera...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2012-07, Vol.93, p.149-154
Main Authors: Ali, Parvej, Srivastava, Seema, Ali Khan, Irfan, Gupta, V.D., Ansari, Saif-ul-Islam
Format: Article
Language:English
Subjects:
Density-of-states
Heat capacity
Phonon dispersion
Polyfuran
Vibrational dynamics
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Summary:[Display omitted] ► Dispersion curves of polyfuran, an important conducting polymer, are reported. ► IR and Raman spectra fully interpreted. ► Regions of high density-of-states and repulsive and crossing nature of dispersion curves are discussed. ► Variation of heat capacity as a function of temperature in polyfuran is predicted. A study of the normal modes of vibration and their dispersion in polyfuran (Pfu) based on the Urey–Bradley force field is reported. It provides a detailed interpretation of IR and Raman spectra. Characteristic features of dispersion curves such as regions of high density-of-states, repulsion and character mixing of dispersive modes are discussed. Predictive values of heat capacity as a function of temperature are calculated.
ISSN:1386-1425
DOI:10.1016/j.saa.2012.02.095