Abstract
The underlying equations of the polarization model have been used to describe the energies of traps formed by predimeric pairs in naphthalene and anthracene crystals. The electron affinities and ionization potentials of sandwich pairs and pairs of molecules arranged as in the unit cell of the crystal have been calculated employing an INDO procedure. These values lead to the energies of electron and hole traps: ϵ e=0.10–0.12 eV, ϵ h=0.33–0.36 eV in naphthalene crystals and ϵ e=0.12–0.14 eV, ϵ h=0.27–0.29 eV in anthracene crystals, the latter value being in agreement with experimental data characterizing traps due to sandwich pairs. The results demonstrate the existence of specific interactions in charged sandwich pairs, neglected in the microelectrostatic approach of the polarization model. A brief discussion of literature data corroborates the assumption that the formation of radical dimer ions by charged predimeric pairs is a general phenomenon which contributes to the localization of charge in a wide range of organic solids.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call