| Abstract
| - Infrared intramolecular vibrations and lattice modes in the crystalline phase of 2,2‘-bithiophene (2T) areinvestigated using the direct method combined with density functional theory (DFT)-based total energycalculations. For the first time, the far- and mid-infrared responses have been calculated from the Γ-pointmodes and the Born effective charge tensors of the 2T crystalline phase. The relative good agreement betweenthe calculated and experimental infrared spectra allows us to assign the origin of the main features of theexperimental spectra, which is of particular interest in the far-infrared domain. These assignments are usefulfor understanding all the properties of the 2T crystalline phase in which phonon−phonon and electron−phonon interactions play an important role.
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