From small to large behavior: the transition from the aromatic to the Peierls regime in carbon rings

Academic Article

Abstract

  • An earlier theoretical study on the Peierls transition for pure carbon Cn rings showed that the local density approximation (LDA) predicts the transition will not occur until very large rings. In the present paper, the authors expand on their earlier work by comparing their LDA results to others in the literature and by reporting structural and electronic trends as a function of size using both LDA and Hartree-Fock calculation. In addition, a simplified π-electron model of these rings is discussed and used to quantify differences between LDA and Hartree-Fock with respect to the onset of nonaromatic behavior.
  • Authors

    Digital Object Identifier (doi)

    Author List

  • Bylaska EJ; Kawai R; Weare JH
  • Start Page

  • 6096
  • End Page

  • 6106
  • Volume

  • 113
  • Issue

  • 15