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

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 ΔE is different from zero (ΔE > ∼0...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The journal of physical chemistry. B 2004-04, Vol.108 (14), p.4275-4282
Hauptverfasser: Tyutyulkov, N, Ivanov, N, Müllen, K, Staykov, A, Dietz, F
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung: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 ΔE 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 ≤ 102, i.e., the ground state of the stacks is a dielectric one.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp030777p