Long range vibrational interactions in linear carbon chains


Abstract


Carbon linear chains are interesting ?-conjugated systems where long range interactions take place due to the delocalized nature of ? electrons. In this contribution the vibrational force field of hydrogen terminated oligoynes of increasing chain lengths is investigated by means of first-principles calculations. In particular it is shown that the interaction force constants between CC stretching coordinates decreases slowly with the distance between the bonds considered. The consequence of such a slow decrease with respect to the phonon dispersion of an infinite chain is discussed.

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