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 w j. angielskim:
tetracene, polarization energy, electron detachment energy
wydział: instytut / zakład / katedra:
Wydział Chemii : Zakład Metod Obliczeniowych Chemii
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