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.
MILANI, A., FAZZI, D., TOMMASINI, M.M.S., DEL ZOPPO, M.E.A., CASTIGLIONI, C., ZERBI, G. (2006). Long range vibrational interactions in linear carbon chains. RESEARCH ACTIVITIES ON HIGH PERFORMANCE COMPUTING CLUSTERS AT CILEA – 2006 : RESEARCH ACTIVITIES ON HIGH PERFORMANCE COMPUTING CLUSTERS AT CILEA – 2006.
Long range vibrational interactions in linear carbon chains
FAZZI, DANIELE;CASTIGLIONI, CHIARA;
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
