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
DOIs
Publication statusPublished - Apr 8 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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