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Article Dans Une Revue Journal of Chemical Physics Année : 1999

Theoretical characterization of the electronic properties of extended thienylenevinylene oligomers

Résumé

We present semiempirical tight binding calculations on thienylenevinylene oligomers up to the hexadecamer stage (n=16) and ab initio calculations based on the local density approximation up to n=8. The results correctly describe the experimental variations of the gap versus size, the optical spectra, and the electrochemical redox potentials. We propose a simple model to deduce from the band structure of the polymer chain the electronic states of the oligomers close to the gap. We analyze the evolution of the gap as a function of the torsion angle between consecutive cells: the modifications are found to be small up to a ~30° angle. We show that these oligomers possess extensive pi-electron delocalization along the molecular backbone which makes them interesting for future electronic applications such as molecular wires.
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Dates et versions

hal-00633591 , version 1 (18-10-2011)

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Christophe Krzeminski, Christophe Delerue, Guy Allan, Vincent Haguet, Didier Stiévenard, et al.. Theoretical characterization of the electronic properties of extended thienylenevinylene oligomers. Journal of Chemical Physics, 1999, 111 (14), pp.6643-6649. ⟨10.1063/1.480012⟩. ⟨hal-00633591⟩
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