Energy Spectra of One-Dimensional Stacks of Polycyclic Aromatic Hydrocarbons without Defects

N. Tyutyulkov, N. Ivanov, K. Müllen, A. Staykov, F. Dietz

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The energy spectra of one-dimensional (1-D) stacks consisting of large π-π interacting polycyclic aromatic hydrocarbons (PAH) have been investigated theoretically with the Bloch band theory, taking into account electron correlation. It is shown that the band gap δ E is different from zero (δE > ∼0.8 eV) for 1-D stacks consisting of PAHs with different topology, symmetry, and a number of π-centers N ≤ 10 2, i.e., the ground state of the stacks is a dielectric one.

Original languageEnglish
Pages (from-to)4275-4282
Number of pages8
JournalJournal of Physical Chemistry B
Volume108
Issue number14
Publication statusPublished - Apr 8 2004
Externally publishedYes

Fingerprint

Electron correlations
Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons
Ground state
Energy gap
energy spectra
Topology
Electrons
Defects
defects
Bloch band
topology
ground state
symmetry
electrons

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Energy Spectra of One-Dimensional Stacks of Polycyclic Aromatic Hydrocarbons without Defects. / Tyutyulkov, N.; Ivanov, N.; Müllen, K.; Staykov, A.; Dietz, F.

In: Journal of Physical Chemistry B, Vol. 108, No. 14, 08.04.2004, p. 4275-4282.

Research output: Contribution to journalArticle

Tyutyulkov, N, Ivanov, N, Müllen, K, Staykov, A & Dietz, F 2004, 'Energy Spectra of One-Dimensional Stacks of Polycyclic Aromatic Hydrocarbons without Defects', Journal of Physical Chemistry B, vol. 108, no. 14, pp. 4275-4282.
Tyutyulkov, N. ; Ivanov, N. ; Müllen, K. ; Staykov, A. ; Dietz, F. / Energy Spectra of One-Dimensional Stacks of Polycyclic Aromatic Hydrocarbons without Defects. In: Journal of Physical Chemistry B. 2004 ; Vol. 108, No. 14. pp. 4275-4282.
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