Carbon linear chains are interesting p-conjugated systems where long range interactions take place due to the delocalized nature of p 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.

Long range vibrational interactions in linear carbon chains

MILANI, ALBERTO;FAZZI, DANIELE;TOMMASINI, MATTEO MARIA SAVERIO;DEL ZOPPO, MIRELLA ELVIRA ANGELA;CASTIGLIONI, CHIARA;ZERBI, GIUSEPPE
2006

Abstract

Carbon linear chains are interesting p-conjugated systems where long range interactions take place due to the delocalized nature of p 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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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/271450
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