Journal Title Research Activities on High Performance Computing Clusters at CILEA 2006 Journal Abbreviation researchhpc2006 Publisher Group Letteratura Ellettronica Online (LEO) Website http://researchhpc2006.cilea.it

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Title	Long range vibrational interactions in linear carbon chains
Authors	Milani, A.; Fazzi, D.; Tommasini, M.; Del Zoppo, M.; Castiglioni, C.; Zerbi, G.
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.
Publisher	CILEA
Date	2006-09-06
Source	Research Activities on High Performance Computing Clusters at CILEA 2006 2006
Rights	Copyright 2007 CILEA

 

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