Stabilization energies in charged tetracene clusters Quantum chemical and microelectrostatic calculations

• Autorzy: Eilmes A.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

tetracene; polarization energy; electron detachment energy

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2009
• Tom: Vol. 27, No. 3
• Strony: 629--635
• Opis fizyczny: Bibliogr. 12 poz.

Twórcy

autor

Eilmes A.

• Jagiellonian University, Department of Computational Methods in Chemistry, Ingardena 3, 30-060 Cracow, Poland

Bibliografia

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