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.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry