A theoretical study of small tetracene clusters: Stability and charge stabilization energies

Quantum chemical calculations have been performed for small tetracene clusters. Relative stability of planar aggregates has been analyzed. Stabilization energy of small tetracene aggregates has been found to be an additive effect of interactions in pairs of neighboring molecules. Electron detachment energies from negatively charged clusters have been calculated. Results show that a large part of stabilization energy for an excess electron in tetracene lattice is reached for relatively small aggregates. These findings have been further supported by microelectrostatic calculations of the polarization energy for excess charges in tetracene crystal lattice.

Highlights► We performed quantum-chemical calculations for small tetracene clusters. ► Stability of planar aggregates results from interactions of neighboring molecules. ► A large part of charge stabilization energy is reached in relatively small clusters.