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Stabilization energies in charged tetracene clusters Quantum chemical and microelectrostatic calculations

Eilmes A.

Materials Science Poland

2009

Vol. 27, No. 3

629--635

Theoretical calculations of the stabilization energy for an excess electron in tetracene clusters are presented. Vertical detachment energies were calculated for small clusters (up to 7 tetracene molecules) using the quantum-chemical DFT method. For larger clusters and an infinite 2D layer of tetracene molecules, the self-consistent polarization field (SCPF) method was used to calculate the polarization energy for a tetracene anion. Both DFT and SCPF results show that the charge stabilization energy increases rapidly with the cluster size and, even for clusters of less than 10 tetracene molecules, amounts to more than 50% of the bulk crystal value, which is in agreement with the conclusions of a recent experimental work.