Evolution of physical properties of conjugated systems

Wun Fan Li, Marcin Andrzejak, Henryk A. Witek*

*Corresponding author for this work

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

Evolution of various physical properties of finite conjugated systems with increasing molecular size is studied using the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. We usually observe a transition from the finite to the infinite regime for surprisingly short molecular chains containing only 20-30 monomer units of cis-butadiene, cyclopentadiene, pyrrole, furan, and thiophene. Such a fast convergence of equilibrium geometries, induced atomic charges, electron densities of states (DOS) and energy gaps, dipole and quadrupole moments, and polarizabilities is particularly striking considering the presence of strong π-conjugation.

Original languageEnglish
Pages (from-to)306-316
Number of pages11
JournalPhysica Status Solidi (B) Basic Research
Volume249
Issue number2
DOIs
StatePublished - 1 Feb 2012

Keywords

  • Conjugated systems
  • Oligomer approach
  • SCC-DFTB method

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