Application of a novel linear/exponential hybrid force field scaling scheme to the longitudinal raman active mode of polyyne

Shujiang Yang, Miklos Kertesz, Viktor Zólyomi, Jeno Kürti

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

The properties of an infinite carbon chain (polyyne), an allotropic form of elemental carbon, are of importance in materials science as well as astronomy. The Raman active longitudinal optical (LO) frequencies are calculated with first-principles methods for oligoynes and polyyne and compared with experiments. Since traditional force constant scaling schemes fail in this case, we introduced a linear/exponential scaling scheme based on the exponential behavior of the carbon-carbon bond stretching force constant couplings in quasi-one-dimensional conjugated chains. The LO Raman active frequency is predicted at 1870-1877 cm-1. Our results provides further evidence for the assignment of the characteristic Raman peaks near 1850 cm-1 of the recently discovered long linear carbon chains encapsulated inside multiwalled or double-walled carbon nanotubes.

Original languageEnglish
Pages (from-to)2434-2441
Number of pages8
JournalJournal of Physical Chemistry A
Volume111
Issue number12
DOIs
Publication statusPublished - Mar 29 2007

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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