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 > ∼0.8 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.