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Hydrocarbon chains and rings: bond length alternation in finite molecules

  • Jenő KürtiEmail author
  • János Koltai
  • Bálint Gyimesi
  • Viktor Zólyomi
Chapter
Part of the Highlights in Theoretical Chemistry book series (HITC, volume 12)

Abstract

We present a theoretical study of Peierls distortion in carbon rings. We demonstrate using the Longuet- Higgins–Salem model that the appearance of bond alternation in conjugated carbon polymers is independent of the boundary conditions and does in fact appear in carbon rings just as in carbon chains. We use the Hartree–Fock approximation and density functional theory to show that this behaviour is retained at the first principles level.

Keywords

Peierls distortion Conjugated polymers Annulenes Longuet-Higgins–Salem model Density functional theory 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • Jenő Kürti
    • 1
    Email author
  • János Koltai
    • 1
  • Bálint Gyimesi
    • 1
  • Viktor Zólyomi
    • 2
    • 3
  1. 1.Department of Biological PhysicsEötvös University BudapestBudapestHungary
  2. 2.Physics DepartmentLancaster UniversityLancasterUK
  3. 3.Wigner Research InstituteHungarian Academy of SciencesBudapestHungary

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